2-methyl-3-[(4-methylphenyl)methylsulfanyl]-1H-indole

C17H17NS — CID 2153536

IUPAC2-methyl-3-[(4-methylphenyl)methylsulfanyl]-1H-indole
SMILESCc1ccc(CSc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C17H17NS/c1-12-7-9-14(10-8-12)11-19-17-13(2)18-16-6-4-3-5-15(16)17/h3-10,18H,11H2,1-2H3
InChIKeyOINPITDPJHEJNH-UHFFFAOYSA-N
MW267.40 g/mol
LogP5.08
Rot. Bonds3

About 2-methyl-3-[(4-methylphenyl)methylsulfanyl]-1H-indole

2-methyl-3-[(4-methylphenyl)methylsulfanyl]-1H-indole (PubChem CID 2153536) has the molecular formula C17H17NS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-methyl-3-[(4-methylphenyl)methylsulfanyl]-1H-indole.

Molecular Properties

Compound Name2-methyl-3-[(4-methylphenyl)methylsulfanyl]-1H-indole
PubChem CID2153536
Molecular FormulaC17H17NS
Molecular Weight267.40 g/mol
Exact Mass267.11
IUPAC Name2-methyl-3-[(4-methylphenyl)methylsulfanyl]-1H-indole
SMILESCc1ccc(CSc2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C17H17NS/c1-12-7-9-14(10-8-12)11-19-17-13(2)18-16-6-4-3-5-15(16)17/h3-10,18H,11H2,1-2H3
InChIKeyOINPITDPJHEJNH-UHFFFAOYSA-N
XLogP5.08
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500267.40
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 2-methyl-3-[(4-methylphenyl)methylsulfanyl]-1H-indole 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-methyl-3-[(4-methylphenyl)methylsulfanyl]-1H-indole?
The IUPAC name of 2-methyl-3-[(4-methylphenyl)methylsulfanyl]-1H-indole (CID 2153536) is 2-methyl-3-[(4-methylphenyl)methylsulfanyl]-1H-indole.
What is the SMILES notation for 2-methyl-3-[(4-methylphenyl)methylsulfanyl]-1H-indole?
The canonical SMILES for 2-methyl-3-[(4-methylphenyl)methylsulfanyl]-1H-indole is Cc1ccc(CSc2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of 2-methyl-3-[(4-methylphenyl)methylsulfanyl]-1H-indole?
The InChIKey is OINPITDPJHEJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NS/c1-12-7-9-14(10-8-12)11-19-17-13(2)18-16-6-4-3-5-15(16)17/h3-10,18H,11H2,1-2H3.
What are the key properties of 2-methyl-3-[(4-methylphenyl)methylsulfanyl]-1H-indole?
2-methyl-3-[(4-methylphenyl)methylsulfanyl]-1H-indole has a molecular weight of 267.40 g/mol, XLogP of 5.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(4-methylphenyl)methylsulfanyl]-1H-indole is sourced from PubChem (CID 2153536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).