4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid

C31H26ClNO4S — CID 11504869

IUPAC4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid
SMILESCc1c(CCS(=O)(=O)c2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26ClNO4S/c1-21-27(18-19-38(36,37)26-15-12-24(13-16-26)31(34)35)28-20-25(32)14-17-29(28)33(21)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,20,30H,18-19H2,1H3,(H,34,35)
InChIKeyGPXHECQVTSMOJN-UHFFFAOYSA-N
MW544.07 g/mol
LogP6.96
Rot. Bonds8

About 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid

4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid (PubChem CID 11504869) has the molecular formula C31H26ClNO4S and a molecular weight of 544.07 g/mol. Its IUPAC name is 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid
PubChem CID11504869
Molecular FormulaC31H26ClNO4S
Molecular Weight544.07 g/mol
Exact Mass543.13
IUPAC Name4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid
SMILESCc1c(CCS(=O)(=O)c2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26ClNO4S/c1-21-27(18-19-38(36,37)26-15-12-24(13-16-26)31(34)35)28-20-25(32)14-17-29(28)33(21)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,20,30H,18-19H2,1H3,(H,34,35)
InChIKeyGPXHECQVTSMOJN-UHFFFAOYSA-N
XLogP6.96
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.07
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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4-(3-{1-Benzhydryl-5-chloro-2-[2-({[2-(2,6-dimethyl-1-piperidinyl)-ethyl]sulfonyl}amino)ethyl]-1H-indol-3-yl}propyl)benzoic Acid
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3-[4-[[2-[5-chloro-1-(diphenylmethyl)-2-methyl-1H-indol-3-yl]-ethyl]sulfonyl]phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid?
The IUPAC name of 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid (CID 11504869) is 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid?
The canonical SMILES for 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid is Cc1c(CCS(=O)(=O)c2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid?
The InChIKey is GPXHECQVTSMOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClNO4S/c1-21-27(18-19-38(36,37)26-15-12-24(13-16-26)31(34)35)28-20-25(32)14-17-29(28)33(21)30(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-17,20,30H,18-19H2,1H3,(H,34,35).
What are the key properties of 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid?
4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid has a molecular weight of 544.07 g/mol, XLogP of 6.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 11504869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).