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

C23H21ClF3NO4S — CID 11294992

IUPAC2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2,2-difluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1cc(F)cc2c3c(n([C@H](c4ccc(Cl)cc4)C(F)F)c12)[C@@H](CC(=O)O)CCC3
InChIInChI=1S/C23H21ClF3NO4S/c1-33(31,32)18-11-15(25)10-17-16-4-2-3-13(9-19(29)30)20(16)28(22(17)18)21(23(26)27)12-5-7-14(24)8-6-12/h5-8,10-11,13,21,23H,2-4,9H2,1H3,(H,29,30)/t13-,21-/m1/s1
InChIKeyZWDYQIHXRVDJES-LRTDBIEQSA-N
MW499.94 g/mol
LogP5.59
Rot. Bonds6

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

2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2,2-difluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 11294992) has the molecular formula C23H21ClF3NO4S and a molecular weight of 499.94 g/mol. Its IUPAC name is 2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2,2-difluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2,2-difluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID11294992
Molecular FormulaC23H21ClF3NO4S
Molecular Weight499.94 g/mol
Exact Mass499.08
IUPAC Name2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2,2-difluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCS(=O)(=O)c1cc(F)cc2c3c(n([C@H](c4ccc(Cl)cc4)C(F)F)c12)[C@@H](CC(=O)O)CCC3
InChIInChI=1S/C23H21ClF3NO4S/c1-33(31,32)18-11-15(25)10-17-16-4-2-3-13(9-19(29)30)20(16)28(22(17)18)21(23(26)27)12-5-7-14(24)8-6-12/h5-8,10-11,13,21,23H,2-4,9H2,1H3,(H,29,30)/t13-,21-/m1/s1
InChIKeyZWDYQIHXRVDJES-LRTDBIEQSA-N
XLogP5.59
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.94
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2,2-difluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2,2-difluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CID 11294992) is 2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2,2-difluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2,2-difluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2,2-difluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is CS(=O)(=O)c1cc(F)cc2c3c(n([C@H](c4ccc(Cl)cc4)C(F)F)c12)[C@@H](CC(=O)O)CCC3.
What is the InChIKey of 2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2,2-difluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is ZWDYQIHXRVDJES-LRTDBIEQSA-N. The full InChI is InChI=1S/C23H21ClF3NO4S/c1-33(31,32)18-11-15(25)10-17-16-4-2-3-13(9-19(29)30)20(16)28(22(17)18)21(23(26)27)12-5-7-14(24)8-6-12/h5-8,10-11,13,21,23H,2-4,9H2,1H3,(H,29,30)/t13-,21-/m1/s1.
What are the key properties of 2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2,2-difluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2,2-difluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 499.94 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2,2-difluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 11294992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).