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

C25H29ClN2S — CID 170089039

IUPAC3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2,2-dimethylpropanenitrile
SMILESCc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C#N)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H29ClN2S/c1-17-7-12-21-20(13-17)23(29-24(2,3)4)22(14-25(5,6)16-27)28(21)15-18-8-10-19(26)11-9-18/h7-13H,14-15H2,1-6H3
InChIKeyCDCLVGVCOYBKBD-UHFFFAOYSA-N
MW425.04 g/mol
LogP7.63
Rot. Bonds5

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

3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2,2-dimethylpropanenitrile (PubChem CID 170089039) has the molecular formula C25H29ClN2S and a molecular weight of 425.04 g/mol. Its IUPAC name is 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2,2-dimethylpropanenitrile
PubChem CID170089039
Molecular FormulaC25H29ClN2S
Molecular Weight425.04 g/mol
Exact Mass424.17
IUPAC Name3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2,2-dimethylpropanenitrile
SMILESCc1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C#N)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C25H29ClN2S/c1-17-7-12-21-20(13-17)23(29-24(2,3)4)22(14-25(5,6)16-27)28(21)15-18-8-10-19(26)11-9-18/h7-13H,14-15H2,1-6H3
InChIKeyCDCLVGVCOYBKBD-UHFFFAOYSA-N
XLogP7.63
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.04
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2,2-dimethylpropanenitrile (CID 170089039) is 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2,2-dimethylpropanenitrile is Cc1ccc2c(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-methylindol-2-yl]-2,2-dimethylpropanenitrile?
The InChIKey is CDCLVGVCOYBKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2S/c1-17-7-12-21-20(13-17)23(29-24(2,3)4)22(14-25(5,6)16-27)28(21)15-18-8-10-19(26)11-9-18/h7-13H,14-15H2,1-6H3.
What are the key properties of 3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2,2-dimethylpropanenitrile?
3-[3-tert-butylsulfanyl-1-[(4-chlorophenyl)methyl]-5-methylindol-2-yl]-2,2-dimethylpropanenitrile has a molecular weight of 425.04 g/mol, XLogP of 7.63, 5 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-methylindol-2-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 170089039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).