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

C30H32ClNO2S — CID 15035401

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

3-[3-benzylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 15035401) has the molecular formula C30H32ClNO2S and a molecular weight of 506.11 g/mol. Its IUPAC name is 3-[3-benzylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-benzylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 15035401
• Molecular Formula: C30H32ClNO2S
• Molecular Weight: 506.11 g/mol
• Exact Mass: 505.18
• IUPAC Name: 3-[3-benzylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CC(C)c1ccc2c(c1)c(SCc1ccccc1)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C30H32ClNO2S/c1-20(2)23-12-15-26-25(16-23)28(35-19-22-8-6-5-7-9-22)27(17-30(3,4)29(33)34)32(26)18-21-10-13-24(31)14-11-21/h5-16,20H,17-19H2,1-4H3,(H,33,34)
• InChIKey: BPDINWHPLLCKJO-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 42.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.11
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[3-benzylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid (CID 15035401) is 3-[3-benzylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid.

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

The canonical SMILES for 3-[3-benzylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid is CC(C)c1ccc2c(c1)c(SCc1ccccc1)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1.

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

The InChIKey is BPDINWHPLLCKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClNO2S/c1-20(2)23-12-15-26-25(16-23)28(35-19-22-8-6-5-7-9-22)27(17-30(3,4)29(33)34)32(26)18-21-10-13-24(31)14-11-21/h5-16,20H,17-19H2,1-4H3,(H,33,34).

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

3-[3-benzylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 506.11 g/mol, XLogP of 8.41, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-benzylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 15035401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).