2-[9-[(4-chlorophenyl)methyl]-6-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

C22H22ClNO4S — CID 14372503

IUPAC2-[9-[(4-chlorophenyl)methyl]-6-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(CC(=O)O)CCC1
InChIInChI=1S/C22H22ClNO4S/c1-29(27,28)17-9-10-20-19(12-17)18-4-2-3-15(11-21(25)26)22(18)24(20)13-14-5-7-16(23)8-6-14/h5-10,12,15H,2-4,11,13H2,1H3,(H,25,26)
InChIKeyOKONXEMKRUEWBR-UHFFFAOYSA-N
MW431.94 g/mol
LogP4.64
Rot. Bonds5

About 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

2-[9-[(4-chlorophenyl)methyl]-6-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 14372503) has the molecular formula C22H22ClNO4S and a molecular weight of 431.94 g/mol. Its IUPAC name is 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[9-[(4-chlorophenyl)methyl]-6-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID14372503
Molecular FormulaC22H22ClNO4S
Molecular Weight431.94 g/mol
Exact Mass431.10
IUPAC Name2-[9-[(4-chlorophenyl)methyl]-6-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(CC(=O)O)CCC1
InChIInChI=1S/C22H22ClNO4S/c1-29(27,28)17-9-10-20-19(12-17)18-4-2-3-15(11-21(25)26)22(18)24(20)13-14-5-7-16(23)8-6-14/h5-10,12,15H,2-4,11,13H2,1H3,(H,25,26)
InChIKeyOKONXEMKRUEWBR-UHFFFAOYSA-N
XLogP4.64
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.94
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid with MolForge

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Related Compounds

Laropiprant
CID 9867642
MK 886
CID 3651377
MK886 sodium
CID 4519262
Diastereomer 2
CID 10216733
99U9GL8Gbl
CID 105049
2-[4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 10181442
(+/-)-2-(9-(4-chlorobenzyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 10216985
2-((R)-9-((S)-1-(4-chlorophenyl)ethyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 11259797
2-((R)-9-((R)-1-(4-chlorophenyl)-2,2-difluoroethyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 11294992
2-((R)-9-((R)-1-(4-chlorophenyl)-2-fluoroethyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 11386109
2-[(9R)-10-(4-chlorobenzoyl)-3-fluoro-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 11476788
((1R)-6-Fluoro-8-(methylsulfonyl)-9-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 11488860

Frequently Asked Questions

What is the IUPAC name of 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CID 14372503) is 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is CS(=O)(=O)c1ccc2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(CC(=O)O)CCC1.
What is the InChIKey of 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is OKONXEMKRUEWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4S/c1-29(27,28)17-9-10-20-19(12-17)18-4-2-3-15(11-21(25)26)22(18)24(20)13-14-5-7-16(23)8-6-14/h5-10,12,15H,2-4,11,13H2,1H3,(H,25,26).
What are the key properties of 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
2-[9-[(4-chlorophenyl)methyl]-6-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 431.94 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 14372503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).