ChemFOnt: Showing chemical card for 2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CFc000224000)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:06 UTC

Chemfont ID

CFc000224000

Molecule Identification

Common Name

2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

Definition

2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring. Based on a literature review very few articles have been published on 2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetate	Generator
2-[6,8-Difluoro-9-[(4-methylsulphonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetate	Generator
2-[6,8-Difluoro-9-[(4-methylsulphonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid	Generator

Chemical Formula

C₂₂H₂₁F₂NO₄S

Average Molecular Weight

433.47

Monoisotopic Molecular Weight

433.11593566

IUPAC Name

2-{6,8-difluoro-9-[(4-methanesulfonylphenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-yl}acetic acid

Traditional Name

{6,8-difluoro-9-[(4-methanesulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl}acetic acid

CAS Registry Number

Not Available

SMILES

CS(=O)(=O)C1=CC=C(CN2C3=C(CCCC3CC(O)=O)C3=CC(F)=CC(F)=C23)C=C1

InChI Identifier

InChI=1S/C22H21F2NO4S/c1-30(28,29)16-7-5-13(6-8-16)12-25-21-14(9-20(26)27)3-2-4-17(21)18-10-15(23)11-19(24)22(18)25/h5-8,10-11,14H,2-4,9,12H2,1H3,(H,26,27)

InChI Key

GMJWAIMJHBTYPD-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
N-alkylindole
3-alkylindole
Benzenesulfonyl group
Indole
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Sulfone
Sulfonyl
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0054 g/L	ALOGPS
logP	3.51	ALOGPS
logP	3.85	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	4.27	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	76.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.34 m³·mol⁻¹	ChemAxon
Polarizability	42.52 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244464

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

114573

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

129360

PDB ID

Not Available

ChEBI ID

91930

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CFc000224000)

MOL for CFc000224000 (2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid)

3D MOL for CFc000224000 (2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid)

3D SDF for CFc000224000 (2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid)

3D-SDF for CFc000224000 (2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid)

PDB for CFc000224000 (2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid)

3D PDB for CFc000224000 (2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid)

SMILES for CFc000224000 (2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid)

INCHI for CFc000224000 (2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid)

Structure for CFc000224000 (2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid)

3D Structure for CFc000224000 (2-[6,8-Difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid)