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

C31H26ClNO5S — CID 18373312

IUPAC4-[2-[1-benzhydryl-5-chloro-2-(hydroxymethyl)indol-3-yl]ethylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)CCc2c(CO)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C31H26ClNO5S/c32-24-13-16-28-27(19-24)26(17-18-39(37,38)25-14-11-23(12-15-25)31(35)36)29(20-34)33(28)30(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-16,19,30,34H,17-18,20H2,(H,35,36)
InChIKeyPLXGHACOGAXRIR-UHFFFAOYSA-N
MW560.07 g/mol
LogP6.14
Rot. Bonds9

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

4-[2-[1-benzhydryl-5-chloro-2-(hydroxymethyl)indol-3-yl]ethylsulfonyl]benzoic acid (PubChem CID 18373312) has the molecular formula C31H26ClNO5S and a molecular weight of 560.07 g/mol. Its IUPAC name is 4-[2-[1-benzhydryl-5-chloro-2-(hydroxymethyl)indol-3-yl]ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-benzhydryl-5-chloro-2-(hydroxymethyl)indol-3-yl]ethylsulfonyl]benzoic acid
PubChem CID18373312
Molecular FormulaC31H26ClNO5S
Molecular Weight560.07 g/mol
Exact Mass559.12
IUPAC Name4-[2-[1-benzhydryl-5-chloro-2-(hydroxymethyl)indol-3-yl]ethylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)CCc2c(CO)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1
InChIInChI=1S/C31H26ClNO5S/c32-24-13-16-28-27(19-24)26(17-18-39(37,38)25-14-11-23(12-15-25)31(35)36)29(20-34)33(28)30(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-16,19,30,34H,17-18,20H2,(H,35,36)
InChIKeyPLXGHACOGAXRIR-UHFFFAOYSA-N
XLogP6.14
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.07
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-(hydroxymethyl)indol-3-yl]ethylsulfonyl]benzoic acid?
The IUPAC name of 4-[2-[1-benzhydryl-5-chloro-2-(hydroxymethyl)indol-3-yl]ethylsulfonyl]benzoic acid (CID 18373312) is 4-[2-[1-benzhydryl-5-chloro-2-(hydroxymethyl)indol-3-yl]ethylsulfonyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-benzhydryl-5-chloro-2-(hydroxymethyl)indol-3-yl]ethylsulfonyl]benzoic acid?
The canonical SMILES for 4-[2-[1-benzhydryl-5-chloro-2-(hydroxymethyl)indol-3-yl]ethylsulfonyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)CCc2c(CO)n(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc23)cc1.
What is the InChIKey of 4-[2-[1-benzhydryl-5-chloro-2-(hydroxymethyl)indol-3-yl]ethylsulfonyl]benzoic acid?
The InChIKey is PLXGHACOGAXRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClNO5S/c32-24-13-16-28-27(19-24)26(17-18-39(37,38)25-14-11-23(12-15-25)31(35)36)29(20-34)33(28)30(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-16,19,30,34H,17-18,20H2,(H,35,36).
What are the key properties of 4-[2-[1-benzhydryl-5-chloro-2-(hydroxymethyl)indol-3-yl]ethylsulfonyl]benzoic acid?
4-[2-[1-benzhydryl-5-chloro-2-(hydroxymethyl)indol-3-yl]ethylsulfonyl]benzoic acid has a molecular weight of 560.07 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-benzhydryl-5-chloro-2-(hydroxymethyl)indol-3-yl]ethylsulfonyl]benzoic acid is sourced from PubChem (CID 18373312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).