(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid

C21H16FNO4S — CID 69214839

IUPAC(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H16FNO4S/c22-17-9-5-14(6-10-17)15-7-11-18(12-8-15)28(26,27)23-19-4-2-1-3-16(19)13-20(23)21(24)25/h1-12,20H,13H2,(H,24,25)/t20-/m0/s1
InChIKeyKYCBPJOXZGXBCW-FQEVSTJZSA-N
MW397.43 g/mol
LogP3.70
Rot. Bonds4

About (2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid

(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 69214839) has the molecular formula C21H16FNO4S and a molecular weight of 397.43 g/mol. Its IUPAC name is (2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
PubChem CID69214839
Molecular FormulaC21H16FNO4S
Molecular Weight397.43 g/mol
Exact Mass397.08
IUPAC Name(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1
InChIInChI=1S/C21H16FNO4S/c22-17-9-5-14(6-10-17)15-7-11-18(12-8-15)28(26,27)23-19-4-2-1-3-16(19)13-20(23)21(24)25/h1-12,20H,13H2,(H,24,25)/t20-/m0/s1
InChIKeyKYCBPJOXZGXBCW-FQEVSTJZSA-N
XLogP3.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid (CID 69214839) is (2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is KYCBPJOXZGXBCW-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H16FNO4S/c22-17-9-5-14(6-10-17)15-7-11-18(12-8-15)28(26,27)23-19-4-2-1-3-16(19)13-20(23)21(24)25/h1-12,20H,13H2,(H,24,25)/t20-/m0/s1.
What are the key properties of (2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-fluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 69214839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).