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

C31H26ClNO2S — CID 11562559

IUPAC4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfanyl]benzoic acid
SMILESCc1c(CCSc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26ClNO2S/c1-21-27(18-19-36-26-15-12-24(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)
InChIKeySYLPZJXUJQCIPH-UHFFFAOYSA-N
MW512.07 g/mol
LogP8.27
Rot. Bonds8

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

4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfanyl]benzoic acid (PubChem CID 11562559) has the molecular formula C31H26ClNO2S and a molecular weight of 512.07 g/mol. Its IUPAC name is 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfanyl]benzoic acid
PubChem CID11562559
Molecular FormulaC31H26ClNO2S
Molecular Weight512.07 g/mol
Exact Mass511.14
IUPAC Name4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfanyl]benzoic acid
SMILESCc1c(CCSc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H26ClNO2S/c1-21-27(18-19-36-26-15-12-24(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)
InChIKeySYLPZJXUJQCIPH-UHFFFAOYSA-N
XLogP8.27
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.07
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfanyl]benzoic acid?
The IUPAC name of 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfanyl]benzoic acid (CID 11562559) is 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfanyl]benzoic acid?
The canonical SMILES for 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfanyl]benzoic acid is Cc1c(CCSc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfanyl]benzoic acid?
The InChIKey is SYLPZJXUJQCIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClNO2S/c1-21-27(18-19-36-26-15-12-24(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)ethylsulfanyl]benzoic acid?
4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfanyl]benzoic acid has a molecular weight of 512.07 g/mol, XLogP of 8.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfanyl]benzoic acid is sourced from PubChem (CID 11562559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).