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

C33H30ClNO4S — CID 11577779

IUPAC3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]phenyl]propanoic acid
SMILESCc1c(CCS(=O)(=O)c2ccc(CCC(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H30ClNO4S/c1-23-29(20-21-40(38,39)28-16-12-24(13-17-28)14-19-32(36)37)30-22-27(34)15-18-31(30)35(23)33(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-13,15-18,22,33H,14,19-21H2,1H3,(H,36,37)
InChIKeyFVZVTWLLVVFJRM-UHFFFAOYSA-N
MW572.13 g/mol
LogP7.27
Rot. Bonds10

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

3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]phenyl]propanoic acid (PubChem CID 11577779) has the molecular formula C33H30ClNO4S and a molecular weight of 572.13 g/mol. Its IUPAC name is 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]phenyl]propanoic acid
PubChem CID11577779
Molecular FormulaC33H30ClNO4S
Molecular Weight572.13 g/mol
Exact Mass571.16
IUPAC Name3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]phenyl]propanoic acid
SMILESCc1c(CCS(=O)(=O)c2ccc(CCC(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H30ClNO4S/c1-23-29(20-21-40(38,39)28-16-12-24(13-17-28)14-19-32(36)37)30-22-27(34)15-18-31(30)35(23)33(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-13,15-18,22,33H,14,19-21H2,1H3,(H,36,37)
InChIKeyFVZVTWLLVVFJRM-UHFFFAOYSA-N
XLogP7.27
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.13
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]phenyl]propanoic acid (CID 11577779) is 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]phenyl]propanoic acid is Cc1c(CCS(=O)(=O)c2ccc(CCC(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]phenyl]propanoic acid?
The InChIKey is FVZVTWLLVVFJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClNO4S/c1-23-29(20-21-40(38,39)28-16-12-24(13-17-28)14-19-32(36)37)30-22-27(34)15-18-31(30)35(23)33(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-13,15-18,22,33H,14,19-21H2,1H3,(H,36,37).
What are the key properties of 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]phenyl]propanoic acid?
3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]phenyl]propanoic acid has a molecular weight of 572.13 g/mol, XLogP of 7.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(1-benzhydryl-5-chloro-2-methylindol-3-yl)ethylsulfonyl]phenyl]propanoic acid is sourced from PubChem (CID 11577779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).