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

C21H15F2NO4S — CID 69213453

IUPAC(2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C21H15F2NO4S/c22-15-7-10-17(18(23)12-15)13-5-8-16(9-6-13)29(27,28)24-19-4-2-1-3-14(19)11-20(24)21(25)26/h1-10,12,20H,11H2,(H,25,26)/t20-/m0/s1
InChIKeyPEBAVKCGHGATER-FQEVSTJZSA-N
MW415.42 g/mol
LogP3.84
Rot. Bonds4

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

(2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid (PubChem CID 69213453) has the molecular formula C21H15F2NO4S and a molecular weight of 415.42 g/mol. Its IUPAC name is (2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
PubChem CID69213453
Molecular FormulaC21H15F2NO4S
Molecular Weight415.42 g/mol
Exact Mass415.07
IUPAC Name(2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1
InChIInChI=1S/C21H15F2NO4S/c22-15-7-10-17(18(23)12-15)13-5-8-16(9-6-13)29(27,28)24-19-4-2-1-3-14(19)11-20(24)21(25)26/h1-10,12,20H,11H2,(H,25,26)/t20-/m0/s1
InChIKeyPEBAVKCGHGATER-FQEVSTJZSA-N
XLogP3.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid (CID 69213453) is (2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid is O=C(O)[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc(-c2ccc(F)cc2F)cc1.
What is the InChIKey of (2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is PEBAVKCGHGATER-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H15F2NO4S/c22-15-7-10-17(18(23)12-15)13-5-8-16(9-6-13)29(27,28)24-19-4-2-1-3-14(19)11-20(24)21(25)26/h1-10,12,20H,11H2,(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid?
(2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 415.42 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2,4-difluorophenyl)phenyl]sulfonyl-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 69213453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).