3-[1-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-(2-propan-2-ylphenyl)sulfonylindol-2-yl]-2,2-dimethylpropanoic acid

C32H36ClNO4S — CID 15035403

About 3-[1-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-(2-propan-2-ylphenyl)sulfonylindol-2-yl]-2,2-dimethylpropanoic acid

3-[1-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-(2-propan-2-ylphenyl)sulfonylindol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 15035403) has the molecular formula C32H36ClNO4S and a molecular weight of 566.16 g/mol. Its IUPAC name is 3-[1-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-(2-propan-2-ylphenyl)sulfonylindol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[1-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-(2-propan-2-ylphenyl)sulfonylindol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 15035403
• Molecular Formula: C32H36ClNO4S
• Molecular Weight: 566.16 g/mol
• Exact Mass: 565.21
• IUPAC Name: 3-[1-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-(2-propan-2-ylphenyl)sulfonylindol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)c1ccc2c(c1)c(S(=O)(=O)c1ccccc1C(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C32H36ClNO4S/c1-20(2)23-13-16-27-26(17-23)30(39(37,38)29-10-8-7-9-25(29)21(3)4)28(18-32(5,6)31(35)36)34(27)19-22-11-14-24(33)15-12-22/h7-17,20-21H,18-19H2,1-6H3,(H,35,36)
• InChIKey: KQCXGFLPRRWGKQ-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 76.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.16
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-(2-propan-2-ylphenyl)sulfonylindol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[1-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-(2-propan-2-ylphenyl)sulfonylindol-2-yl]-2,2-dimethylpropanoic acid (CID 15035403) is 3-[1-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-(2-propan-2-ylphenyl)sulfonylindol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[1-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-(2-propan-2-ylphenyl)sulfonylindol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[1-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-(2-propan-2-ylphenyl)sulfonylindol-2-yl]-2,2-dimethylpropanoic acid is CC(C)c1ccc2c(c1)c(S(=O)(=O)c1ccccc1C(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 3-[1-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-(2-propan-2-ylphenyl)sulfonylindol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is KQCXGFLPRRWGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClNO4S/c1-20(2)23-13-16-27-26(17-23)30(39(37,38)29-10-8-7-9-25(29)21(3)4)28(18-32(5,6)31(35)36)34(27)19-22-11-14-24(33)15-12-22/h7-17,20-21H,18-19H2,1-6H3,(H,35,36).

What are the key properties of 3-[1-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-(2-propan-2-ylphenyl)sulfonylindol-2-yl]-2,2-dimethylpropanoic acid?

3-[1-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-(2-propan-2-ylphenyl)sulfonylindol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 566.16 g/mol, XLogP of 8.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(4-chlorophenyl)methyl]-5-propan-2-yl-3-(2-propan-2-ylphenyl)sulfonylindol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 15035403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).