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

C23H23F2NO4S — CID 52944928

IUPAC2-[(1R)-6-fluoro-9-[(1S)-1-(4-fluorophenyl)ethyl]-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESC[C@@H](c1ccc(F)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIInChI=1S/C23H23F2NO4S/c1-13(14-6-8-16(24)9-7-14)26-22-15(10-21(27)28)4-3-5-18(22)19-11-17(25)12-20(23(19)26)31(2,29)30/h6-9,11-13,15H,3-5,10H2,1-2H3,(H,27,28)/t13-,15+/m0/s1
InChIKeyKGFDNQQQBPWRCG-DZGCQCFKSA-N
MW447.50 g/mol
LogP4.83
Rot. Bonds5

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

2-[(1R)-6-fluoro-9-[(1S)-1-(4-fluorophenyl)ethyl]-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 52944928) has the molecular formula C23H23F2NO4S and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-[(1R)-6-fluoro-9-[(1S)-1-(4-fluorophenyl)ethyl]-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1R)-6-fluoro-9-[(1S)-1-(4-fluorophenyl)ethyl]-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID52944928
Molecular FormulaC23H23F2NO4S
Molecular Weight447.50 g/mol
Exact Mass447.13
IUPAC Name2-[(1R)-6-fluoro-9-[(1S)-1-(4-fluorophenyl)ethyl]-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESC[C@@H](c1ccc(F)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O
InChIInChI=1S/C23H23F2NO4S/c1-13(14-6-8-16(24)9-7-14)26-22-15(10-21(27)28)4-3-5-18(22)19-11-17(25)12-20(23(19)26)31(2,29)30/h6-9,11-13,15H,3-5,10H2,1-2H3,(H,27,28)/t13-,15+/m0/s1
InChIKeyKGFDNQQQBPWRCG-DZGCQCFKSA-N
XLogP4.83
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-6-fluoro-9-[(1S)-1-(4-fluorophenyl)ethyl]-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 2-[(1R)-6-fluoro-9-[(1S)-1-(4-fluorophenyl)ethyl]-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CID 52944928) is 2-[(1R)-6-fluoro-9-[(1S)-1-(4-fluorophenyl)ethyl]-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[(1R)-6-fluoro-9-[(1S)-1-(4-fluorophenyl)ethyl]-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[(1R)-6-fluoro-9-[(1S)-1-(4-fluorophenyl)ethyl]-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is C[C@@H](c1ccc(F)cc1)n1c2c(c3cc(F)cc(S(C)(=O)=O)c31)CCC[C@@H]2CC(=O)O.
What is the InChIKey of 2-[(1R)-6-fluoro-9-[(1S)-1-(4-fluorophenyl)ethyl]-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is KGFDNQQQBPWRCG-DZGCQCFKSA-N. The full InChI is InChI=1S/C23H23F2NO4S/c1-13(14-6-8-16(24)9-7-14)26-22-15(10-21(27)28)4-3-5-18(22)19-11-17(25)12-20(23(19)26)31(2,29)30/h6-9,11-13,15H,3-5,10H2,1-2H3,(H,27,28)/t13-,15+/m0/s1.
What are the key properties of 2-[(1R)-6-fluoro-9-[(1S)-1-(4-fluorophenyl)ethyl]-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
2-[(1R)-6-fluoro-9-[(1S)-1-(4-fluorophenyl)ethyl]-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 447.50 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-6-fluoro-9-[(1S)-1-(4-fluorophenyl)ethyl]-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 52944928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).