2-[(1R)-9-[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

C23H22ClF2NO4S — CID 52948543

IUPAC2-[(1R)-9-[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESC[C@@H](c1ccc(Cl)cc1F)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIInChI=1S/C23H22ClF2NO4S/c1-12(16-7-6-14(24)9-19(16)26)27-22-13(8-21(28)29)4-3-5-17(22)18-10-15(25)11-20(23(18)27)32(2,30)31/h6-7,9-13H,3-5,8H2,1-2H3,(H,28,29)/t12-,13+/m0/s1
InChIKeyXBOZNJBPJVTREM-QWHCGFSZSA-N
MW481.95 g/mol
LogP5.48
Rot. Bonds5

About 2-[(1R)-9-[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

2-[(1R)-9-[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 52948543) has the molecular formula C23H22ClF2NO4S and a molecular weight of 481.95 g/mol. Its IUPAC name is 2-[(1R)-9-[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-9-[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID52948543
Molecular FormulaC23H22ClF2NO4S
Molecular Weight481.95 g/mol
Exact Mass481.09
IUPAC Name2-[(1R)-9-[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESC[C@@H](c1ccc(Cl)cc1F)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIInChI=1S/C23H22ClF2NO4S/c1-12(16-7-6-14(24)9-19(16)26)27-22-13(8-21(28)29)4-3-5-17(22)18-10-15(25)11-20(23(18)27)32(2,30)31/h6-7,9-13H,3-5,8H2,1-2H3,(H,28,29)/t12-,13+/m0/s1
InChIKeyXBOZNJBPJVTREM-QWHCGFSZSA-N
XLogP5.48
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.95
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Laropiprant
CID 9867642
MK 886
CID 3651377
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
2-(9-(4-chlorobenzyl)-8-(methylthio)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 14372504

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-9-[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 2-[(1R)-9-[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CID 52948543) is 2-[(1R)-9-[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R)-9-[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[(1R)-9-[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is C[C@@H](c1ccc(Cl)cc1F)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O.
What is the InChIKey of 2-[(1R)-9-[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is XBOZNJBPJVTREM-QWHCGFSZSA-N. The full InChI is InChI=1S/C23H22ClF2NO4S/c1-12(16-7-6-14(24)9-19(16)26)27-22-13(8-21(28)29)4-3-5-17(22)18-10-15(25)11-20(23(18)27)32(2,30)31/h6-7,9-13H,3-5,8H2,1-2H3,(H,28,29)/t12-,13+/m0/s1.
What are the key properties of 2-[(1R)-9-[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
2-[(1R)-9-[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 481.95 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-9-[(1S)-1-(4-chloro-2-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 52948543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).