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

C24H23FN2O4S — CID 52944959

IUPAC2-[(1R)-9-[(1S)-1-(4-cyanophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESC[C@@H](c1ccc(C#N)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIInChI=1S/C24H23FN2O4S/c1-14(16-8-6-15(13-26)7-9-16)27-23-17(10-22(28)29)4-3-5-19(23)20-11-18(25)12-21(24(20)27)32(2,30)31/h6-9,11-12,14,17H,3-5,10H2,1-2H3,(H,28,29)/t14-,17+/m0/s1
InChIKeyUZGOIKLVDRHFFW-WMLDXEAASA-N
MW454.52 g/mol
LogP4.56
Rot. Bonds5

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

2-[(1R)-9-[(1S)-1-(4-cyanophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 52944959) has the molecular formula C24H23FN2O4S and a molecular weight of 454.52 g/mol. Its IUPAC name is 2-[(1R)-9-[(1S)-1-(4-cyanophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-9-[(1S)-1-(4-cyanophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID52944959
Molecular FormulaC24H23FN2O4S
Molecular Weight454.52 g/mol
Exact Mass454.14
IUPAC Name2-[(1R)-9-[(1S)-1-(4-cyanophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESC[C@@H](c1ccc(C#N)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIInChI=1S/C24H23FN2O4S/c1-14(16-8-6-15(13-26)7-9-16)27-23-17(10-22(28)29)4-3-5-19(23)20-11-18(25)12-21(24(20)27)32(2,30)31/h6-9,11-12,14,17H,3-5,10H2,1-2H3,(H,28,29)/t14-,17+/m0/s1
InChIKeyUZGOIKLVDRHFFW-WMLDXEAASA-N
XLogP4.56
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Laropiprant
CID 9867642
Diastereomer 2
CID 10216733
(+/-)-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
((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
2-((R)-9-((S)-1-(4-chloro-3-fluorophenyl)ethyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 21019821
2-((R)-6-fluoro-8-(methylsulfonyl)-9-((S)-1-phenylethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 52941281
2-((R)-9-((S)-1-(3,4-dichlorophenyl)ethyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 52943623
2-((R)-6-fluoro-9-((S)-1-(4-fluorophenyl)ethyl)-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 52944928

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-9-[(1S)-1-(4-cyanophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 2-[(1R)-9-[(1S)-1-(4-cyanophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CID 52944959) is 2-[(1R)-9-[(1S)-1-(4-cyanophenyl)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-cyanophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[(1R)-9-[(1S)-1-(4-cyanophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is C[C@@H](c1ccc(C#N)cc1)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-cyanophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is UZGOIKLVDRHFFW-WMLDXEAASA-N. The full InChI is InChI=1S/C24H23FN2O4S/c1-14(16-8-6-15(13-26)7-9-16)27-23-17(10-22(28)29)4-3-5-19(23)20-11-18(25)12-21(24(20)27)32(2,30)31/h6-9,11-12,14,17H,3-5,10H2,1-2H3,(H,28,29)/t14-,17+/m0/s1.
What are the key properties of 2-[(1R)-9-[(1S)-1-(4-cyanophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
2-[(1R)-9-[(1S)-1-(4-cyanophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 454.52 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-9-[(1S)-1-(4-cyanophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 52944959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).