4-[2-(3-benzhydryl-6-chloroindol-1-yl)ethylsulfonyl]benzoic acid

C30H24ClNO4S — CID 22610301

IUPAC4-[2-(3-benzhydryl-6-chloroindol-1-yl)ethylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)CCn2cc(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C30H24ClNO4S/c31-24-13-16-26-27(29(21-7-3-1-4-8-21)22-9-5-2-6-10-22)20-32(28(26)19-24)17-18-37(35,36)25-14-11-23(12-15-25)30(33)34/h1-16,19-20,29H,17-18H2,(H,33,34)
InChIKeyGUANRWXLWFFPCE-UHFFFAOYSA-N
MW530.05 g/mol
LogP6.65
Rot. Bonds8

About 4-[2-(3-benzhydryl-6-chloroindol-1-yl)ethylsulfonyl]benzoic acid

4-[2-(3-benzhydryl-6-chloroindol-1-yl)ethylsulfonyl]benzoic acid (PubChem CID 22610301) has the molecular formula C30H24ClNO4S and a molecular weight of 530.05 g/mol. Its IUPAC name is 4-[2-(3-benzhydryl-6-chloroindol-1-yl)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-benzhydryl-6-chloroindol-1-yl)ethylsulfonyl]benzoic acid
PubChem CID22610301
Molecular FormulaC30H24ClNO4S
Molecular Weight530.05 g/mol
Exact Mass529.11
IUPAC Name4-[2-(3-benzhydryl-6-chloroindol-1-yl)ethylsulfonyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)CCn2cc(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C30H24ClNO4S/c31-24-13-16-26-27(29(21-7-3-1-4-8-21)22-9-5-2-6-10-22)20-32(28(26)19-24)17-18-37(35,36)25-14-11-23(12-15-25)30(33)34/h1-16,19-20,29H,17-18H2,(H,33,34)
InChIKeyGUANRWXLWFFPCE-UHFFFAOYSA-N
XLogP6.65
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.05
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-benzhydryl-6-chloroindol-1-yl)ethylsulfonyl]benzoic acid?
The IUPAC name of 4-[2-(3-benzhydryl-6-chloroindol-1-yl)ethylsulfonyl]benzoic acid (CID 22610301) is 4-[2-(3-benzhydryl-6-chloroindol-1-yl)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 4-[2-(3-benzhydryl-6-chloroindol-1-yl)ethylsulfonyl]benzoic acid?
The canonical SMILES for 4-[2-(3-benzhydryl-6-chloroindol-1-yl)ethylsulfonyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)CCn2cc(C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc32)cc1.
What is the InChIKey of 4-[2-(3-benzhydryl-6-chloroindol-1-yl)ethylsulfonyl]benzoic acid?
The InChIKey is GUANRWXLWFFPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClNO4S/c31-24-13-16-26-27(29(21-7-3-1-4-8-21)22-9-5-2-6-10-22)20-32(28(26)19-24)17-18-37(35,36)25-14-11-23(12-15-25)30(33)34/h1-16,19-20,29H,17-18H2,(H,33,34).
What are the key properties of 4-[2-(3-benzhydryl-6-chloroindol-1-yl)ethylsulfonyl]benzoic acid?
4-[2-(3-benzhydryl-6-chloroindol-1-yl)ethylsulfonyl]benzoic acid has a molecular weight of 530.05 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-benzhydryl-6-chloroindol-1-yl)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 22610301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).