3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanenitrile

C27H33ClN2S — CID 44523409

About 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanenitrile

3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanenitrile (PubChem CID 44523409) has the molecular formula C27H33ClN2S and a molecular weight of 453.10 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

• Compound Name: 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanenitrile
• PubChem CID: 44523409
• Molecular Formula: C27H33ClN2S
• Molecular Weight: 453.10 g/mol
• Exact Mass: 452.21
• IUPAC Name: 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanenitrile
• SMILES: CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C#N)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C27H33ClN2S/c1-18(2)20-10-13-23-22(14-20)25(31-26(3,4)5)24(15-27(6,7)17-29)30(23)16-19-8-11-21(28)12-9-19/h8-14,18H,15-16H2,1-7H3
• InChIKey: MIDKYSMGPXDIIZ-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 28.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.10
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanenitrile (CID 44523409) is 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanenitrile.

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

The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanenitrile is CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C#N)n2Cc1ccc(Cl)cc1.

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

The InChIKey is MIDKYSMGPXDIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2S/c1-18(2)20-10-13-23-22(14-20)25(31-26(3,4)5)24(15-27(6,7)17-29)30(23)16-19-8-11-21(28)12-9-19/h8-14,18H,15-16H2,1-7H3.

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

3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanenitrile has a molecular weight of 453.10 g/mol, XLogP of 8.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-propan-2-ylindol-2-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 44523409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).