4-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-1-sulfanylindole

C19H21NS — CID 142244078

IUPAC4-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-1-sulfanylindole
SMILESCc1ccc(C)c(CCc2cccc3c2cc(C)n3S)c1
InChIInChI=1S/C19H21NS/c1-13-7-8-14(2)17(11-13)10-9-16-5-4-6-19-18(16)12-15(3)20(19)21/h4-8,11-12,21H,9-10H2,1-3H3
InChIKeyRDHBKLGCGHAQBK-UHFFFAOYSA-N
MW295.45 g/mol
LogP5.04
Rot. Bonds3

About 4-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-1-sulfanylindole

4-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-1-sulfanylindole (PubChem CID 142244078) has the molecular formula C19H21NS and a molecular weight of 295.45 g/mol. Its IUPAC name is 4-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-1-sulfanylindole.

Molecular Properties

Compound Name4-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-1-sulfanylindole
PubChem CID142244078
Molecular FormulaC19H21NS
Molecular Weight295.45 g/mol
Exact Mass295.14
IUPAC Name4-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-1-sulfanylindole
SMILESCc1ccc(C)c(CCc2cccc3c2cc(C)n3S)c1
InChIInChI=1S/C19H21NS/c1-13-7-8-14(2)17(11-13)10-9-16-5-4-6-19-18(16)12-15(3)20(19)21/h4-8,11-12,21H,9-10H2,1-3H3
InChIKeyRDHBKLGCGHAQBK-UHFFFAOYSA-N
XLogP5.04
TPSA4.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.45
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-1-sulfanylindole with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-[2-[2-(2,5-dimethylphenyl)ethyl]phenyl]ethyl]-1,4-dimethylbenzene
CID 132604430
9-[(2,5-dimethylphenyl)methyl]carbazole
CID 174908792
2-(2-chloroethyl)-1,4-dimethylbenzene
CID 53403519
1-[2-(2,5-dimethylphenyl)ethyl]-3-ethyl-2-prop-1-en-2-ylbenzene
CID 144628046
CID 68591460
CID 68591460
1-[(2,5-dimethylphenyl)methyl]benzimidazole
CID 830340
2-[3-chloro-2-[(2,5-dimethylphenyl)methoxy]phenyl]ethanamine
CID 115957754
[2-(2,5-dimethylphenyl)ethyl-methylamino]methanethiol
CID 115228360
2-(2,5-dimethylphenyl)-N-ethylethanamine
CID 62537525
2-[2-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]ethanamine
CID 61482172
2-(fluoromethyl)-1,4-dimethylbenzene
CID 15724447
1-chloro-3-[(2,5-dimethylphenyl)methyl]-2-methylbenzene
CID 22768598

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-1-sulfanylindole?
The IUPAC name of 4-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-1-sulfanylindole (CID 142244078) is 4-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-1-sulfanylindole.
What is the SMILES notation for 4-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-1-sulfanylindole?
The canonical SMILES for 4-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-1-sulfanylindole is Cc1ccc(C)c(CCc2cccc3c2cc(C)n3S)c1.
What is the InChIKey of 4-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-1-sulfanylindole?
The InChIKey is RDHBKLGCGHAQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS/c1-13-7-8-14(2)17(11-13)10-9-16-5-4-6-19-18(16)12-15(3)20(19)21/h4-8,11-12,21H,9-10H2,1-3H3.
What are the key properties of 4-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-1-sulfanylindole?
4-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-1-sulfanylindole has a molecular weight of 295.45 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-dimethylphenyl)ethyl]-2-methyl-1-sulfanylindole is sourced from PubChem (CID 142244078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).