2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dimethylindol-1-yl)ethanone

C26H28N4OS — CID 17337135

IUPAC2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dimethylindol-1-yl)ethanone
SMILESCc1c(C)n(C(=O)CSc2nnc(-c3ccccc3)n2C2CCCCC2)c2ccccc12
InChIInChI=1S/C26H28N4OS/c1-18-19(2)29(23-16-10-9-15-22(18)23)24(31)17-32-26-28-27-25(20-11-5-3-6-12-20)30(26)21-13-7-4-8-14-21/h3,5-6,9-12,15-16,21H,4,7-8,13-14,17H2,1-2H3
InChIKeyKNAIVEXJVWNYFX-UHFFFAOYSA-N
MW444.60 g/mol
LogP6.45
Rot. Bonds5

About 2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dimethylindol-1-yl)ethanone

2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dimethylindol-1-yl)ethanone (PubChem CID 17337135) has the molecular formula C26H28N4OS and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dimethylindol-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dimethylindol-1-yl)ethanone
PubChem CID17337135
Molecular FormulaC26H28N4OS
Molecular Weight444.60 g/mol
Exact Mass444.20
IUPAC Name2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dimethylindol-1-yl)ethanone
SMILESCc1c(C)n(C(=O)CSc2nnc(-c3ccccc3)n2C2CCCCC2)c2ccccc12
InChIInChI=1S/C26H28N4OS/c1-18-19(2)29(23-16-10-9-15-22(18)23)24(31)17-32-26-28-27-25(20-11-5-3-6-12-20)30(26)21-13-7-4-8-14-21/h3,5-6,9-12,15-16,21H,4,7-8,13-14,17H2,1-2H3
InChIKeyKNAIVEXJVWNYFX-UHFFFAOYSA-N
XLogP6.45
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dimethylindol-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dimethylindol-1-yl)ethanone?
The IUPAC name of 2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dimethylindol-1-yl)ethanone (CID 17337135) is 2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dimethylindol-1-yl)ethanone.
What is the SMILES notation for 2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dimethylindol-1-yl)ethanone?
The canonical SMILES for 2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dimethylindol-1-yl)ethanone is Cc1c(C)n(C(=O)CSc2nnc(-c3ccccc3)n2C2CCCCC2)c2ccccc12.
What is the InChIKey of 2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dimethylindol-1-yl)ethanone?
The InChIKey is KNAIVEXJVWNYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4OS/c1-18-19(2)29(23-16-10-9-15-22(18)23)24(31)17-32-26-28-27-25(20-11-5-3-6-12-20)30(26)21-13-7-4-8-14-21/h3,5-6,9-12,15-16,21H,4,7-8,13-14,17H2,1-2H3.
What are the key properties of 2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dimethylindol-1-yl)ethanone?
2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dimethylindol-1-yl)ethanone has a molecular weight of 444.60 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,3-dimethylindol-1-yl)ethanone is sourced from PubChem (CID 17337135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).