3-[3-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

C34H35ClN2O3S — CID 67200092

About 3-[3-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid

3-[3-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 67200092) has the molecular formula C34H35ClN2O3S and a molecular weight of 587.19 g/mol. Its IUPAC name is 3-[3-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 67200092
• Molecular Formula: C34H35ClN2O3S
• Molecular Weight: 587.19 g/mol
• Exact Mass: 586.21
• IUPAC Name: 3-[3-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid
• SMILES: CCCCSc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12
• InChI: InChI=1S/C34H35ClN2O3S/c1-4-5-18-41-32-28-19-27(40-22-26-15-12-24-8-6-7-9-29(24)36-26)16-17-30(28)37(21-23-10-13-25(35)14-11-23)31(32)20-34(2,3)33(38)39/h6-17,19H,4-5,18,20-22H2,1-3H3,(H,38,39)
• InChIKey: CIVYXBGKPCVDBC-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 64.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.19
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[3-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid (CID 67200092) is 3-[3-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[3-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[3-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is CCCCSc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12.

What is the InChIKey of 3-[3-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is CIVYXBGKPCVDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClN2O3S/c1-4-5-18-41-32-28-19-27(40-22-26-15-12-24-8-6-7-9-29(24)36-26)16-17-30(28)37(21-23-10-13-25(35)14-11-23)31(32)20-34(2,3)33(38)39/h6-17,19H,4-5,18,20-22H2,1-3H3,(H,38,39).

What are the key properties of 3-[3-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid?

3-[3-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 587.19 g/mol, XLogP of 9.02, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 67200092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).