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

C31H25Cl2NO4S — CID 11657115

IUPAC4-[2-(1-benzhydryl-4,5-dichloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid
SMILESCc1c(CCS(=O)(=O)c2ccc(C(=O)O)cc2)c2c(Cl)c(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H25Cl2NO4S/c1-20-25(18-19-39(37,38)24-14-12-23(13-15-24)31(35)36)28-27(17-16-26(32)29(28)33)34(20)30(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-17,30H,18-19H2,1H3,(H,35,36)
InChIKeyLHKGOFIWZNJVDI-UHFFFAOYSA-N
MW578.52 g/mol
LogP7.61
Rot. Bonds8

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

4-[2-(1-benzhydryl-4,5-dichloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid (PubChem CID 11657115) has the molecular formula C31H25Cl2NO4S and a molecular weight of 578.52 g/mol. Its IUPAC name is 4-[2-(1-benzhydryl-4,5-dichloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-benzhydryl-4,5-dichloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid
PubChem CID11657115
Molecular FormulaC31H25Cl2NO4S
Molecular Weight578.52 g/mol
Exact Mass577.09
IUPAC Name4-[2-(1-benzhydryl-4,5-dichloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid
SMILESCc1c(CCS(=O)(=O)c2ccc(C(=O)O)cc2)c2c(Cl)c(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H25Cl2NO4S/c1-20-25(18-19-39(37,38)24-14-12-23(13-15-24)31(35)36)28-27(17-16-26(32)29(28)33)34(20)30(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-17,30H,18-19H2,1H3,(H,35,36)
InChIKeyLHKGOFIWZNJVDI-UHFFFAOYSA-N
XLogP7.61
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.52
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzhydryl-4,5-dichloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid?
The IUPAC name of 4-[2-(1-benzhydryl-4,5-dichloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid (CID 11657115) is 4-[2-(1-benzhydryl-4,5-dichloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 4-[2-(1-benzhydryl-4,5-dichloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid?
The canonical SMILES for 4-[2-(1-benzhydryl-4,5-dichloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid is Cc1c(CCS(=O)(=O)c2ccc(C(=O)O)cc2)c2c(Cl)c(Cl)ccc2n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[2-(1-benzhydryl-4,5-dichloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid?
The InChIKey is LHKGOFIWZNJVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2NO4S/c1-20-25(18-19-39(37,38)24-14-12-23(13-15-24)31(35)36)28-27(17-16-26(32)29(28)33)34(20)30(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-17,30H,18-19H2,1H3,(H,35,36).
What are the key properties of 4-[2-(1-benzhydryl-4,5-dichloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid?
4-[2-(1-benzhydryl-4,5-dichloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid has a molecular weight of 578.52 g/mol, XLogP of 7.61, 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-4,5-dichloro-2-methylindol-3-yl)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 11657115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).