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

C23H22ClF2NO4S — CID 21019821

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

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

2-[(1R)-9-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 21019821) 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-3-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-3-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID21019821
Molecular FormulaC23H22ClF2NO4S
Molecular Weight481.95 g/mol
Exact Mass481.09
IUPAC Name2-[(1R)-9-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESC[C@@H](c1ccc(Cl)c(F)c1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIInChI=1S/C23H22ClF2NO4S/c1-12(13-6-7-18(24)19(26)8-13)27-22-14(9-21(28)29)4-3-5-16(22)17-10-15(25)11-20(23(17)27)32(2,30)31/h6-8,10-12,14H,3-5,9H2,1-2H3,(H,28,29)/t12-,14+/m0/s1
InChIKeyPZOJAPPZAXUOPF-GXTWGEPZSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-9-[(1S)-1-(4-chloro-3-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-3-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CID 21019821) is 2-[(1R)-9-[(1S)-1-(4-chloro-3-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-3-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-3-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is C[C@@H](c1ccc(Cl)c(F)c1)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-3-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is PZOJAPPZAXUOPF-GXTWGEPZSA-N. The full InChI is InChI=1S/C23H22ClF2NO4S/c1-12(13-6-7-18(24)19(26)8-13)27-22-14(9-21(28)29)4-3-5-16(22)17-10-15(25)11-20(23(17)27)32(2,30)31/h6-8,10-12,14H,3-5,9H2,1-2H3,(H,28,29)/t12-,14+/m0/s1.
What are the key properties of 2-[(1R)-9-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
2-[(1R)-9-[(1S)-1-(4-chloro-3-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-3-fluorophenyl)ethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 21019821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).