7-(2-methylphenyl)sulfanyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole

C18H20N2S — CID 54584108

IUPAC7-(2-methylphenyl)sulfanyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole
SMILESCc1ccccc1Sc1ccc2c(c1)N1CCNCC1C2
InChIInChI=1S/C18H20N2S/c1-13-4-2-3-5-18(13)21-16-7-6-14-10-15-12-19-8-9-20(15)17(14)11-16/h2-7,11,15,19H,8-10,12H2,1H3
InChIKeyBWJVVDXMXAHTNJ-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.48
Rot. Bonds2

About 7-(2-methylphenyl)sulfanyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole

7-(2-methylphenyl)sulfanyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole (PubChem CID 54584108) has the molecular formula C18H20N2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 7-(2-methylphenyl)sulfanyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole.

Molecular Properties

Compound Name7-(2-methylphenyl)sulfanyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole
PubChem CID54584108
Molecular FormulaC18H20N2S
Molecular Weight296.44 g/mol
Exact Mass296.13
IUPAC Name7-(2-methylphenyl)sulfanyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole
SMILESCc1ccccc1Sc1ccc2c(c1)N1CCNCC1C2
InChIInChI=1S/C18H20N2S/c1-13-4-2-3-5-18(13)21-16-7-6-14-10-15-12-19-8-9-20(15)17(14)11-16/h2-7,11,15,19H,8-10,12H2,1H3
InChIKeyBWJVVDXMXAHTNJ-UHFFFAOYSA-N
XLogP3.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-(2-methylphenyl)sulfanyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole 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

7,8-dichloro-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole
CID 162434303
8-fluoro-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole
CID 58941055
1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole-8-carbonitrile
CID 162434267
8-chloro-7-fluoro-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole
CID 162434263
9-(2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720830
2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoxaline;dihydrochloride
CID 142652132
8-chloro-1,2,3,4,11,11a-hexahydropyrazino[1,2-b]isoquinolin-6-one
CID 68689145
8-chloro-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 166935669
4-[4-(2-methylphenyl)sulfanylphenyl]piperidine;hydrobromide
CID 67144595
(4aS)-9-methoxy-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
CID 11148681
8-(5-fluoro-2-methylphenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
CID 22720499
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]-2-[1-[2-(2,4-dimethylphenyl)sulfanylphenyl]piperazin-1-ium-1-yl]piperazine
CID 118380752

Frequently Asked Questions

What is the IUPAC name of 7-(2-methylphenyl)sulfanyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole?
The IUPAC name of 7-(2-methylphenyl)sulfanyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole (CID 54584108) is 7-(2-methylphenyl)sulfanyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole.
What is the SMILES notation for 7-(2-methylphenyl)sulfanyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole?
The canonical SMILES for 7-(2-methylphenyl)sulfanyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole is Cc1ccccc1Sc1ccc2c(c1)N1CCNCC1C2.
What is the InChIKey of 7-(2-methylphenyl)sulfanyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole?
The InChIKey is BWJVVDXMXAHTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S/c1-13-4-2-3-5-18(13)21-16-7-6-14-10-15-12-19-8-9-20(15)17(14)11-16/h2-7,11,15,19H,8-10,12H2,1H3.
What are the key properties of 7-(2-methylphenyl)sulfanyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole?
7-(2-methylphenyl)sulfanyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole has a molecular weight of 296.44 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methylphenyl)sulfanyl-1,2,3,4,10,10a-hexahydropyrazino[1,2-a]indole is sourced from PubChem (CID 54584108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).