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

C34H34ClN3OS — CID 66937094

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

3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanenitrile (PubChem CID 66937094) has the molecular formula C34H34ClN3OS and a molecular weight of 568.19 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

• Compound Name: 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanenitrile
• PubChem CID: 66937094
• Molecular Formula: C34H34ClN3OS
• Molecular Weight: 568.19 g/mol
• Exact Mass: 567.21
• IUPAC Name: 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanenitrile
• SMILES: CC(C)(C#N)Cc1c(SC(C)(C)C)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C34H34ClN3OS/c1-33(2,3)40-32-28-18-27(39-21-26-15-12-24-8-6-7-9-29(24)37-26)16-17-30(28)38(31(32)19-34(4,5)22-36)20-23-10-13-25(35)14-11-23/h6-18H,19-21H2,1-5H3
• InChIKey: ZULRPDWNWVMELO-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 50.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.19
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanenitrile (CID 66937094) is 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanenitrile.

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

The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanenitrile is CC(C)(C#N)Cc1c(SC(C)(C)C)c2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc(Cl)cc1.

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

The InChIKey is ZULRPDWNWVMELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN3OS/c1-33(2,3)40-32-28-18-27(39-21-26-15-12-24-8-6-7-9-29(24)37-26)16-17-30(28)38(31(32)19-34(4,5)22-36)20-23-10-13-25(35)14-11-23/h6-18H,19-21H2,1-5H3.

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

3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanenitrile has a molecular weight of 568.19 g/mol, XLogP of 9.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-(quinolin-2-ylmethoxy)indol-2-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 66937094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).