N-[(4-methyl-2-methylsulfanylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

C18H27ClN2OS — CID 119339618

IUPACN-[(4-methyl-2-methylsulfanylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCSc1cc(C)ccc1CNC(=O)C1CC2CCCCC2N1.Cl
InChIInChI=1S/C18H26N2OS.ClH/c1-12-7-8-14(17(9-12)22-2)11-19-18(21)16-10-13-5-3-4-6-15(13)20-16;/h7-9,13,15-16,20H,3-6,10-11H2,1-2H3,(H,19,21);1H
InChIKeyYATMUPVJEUHACL-UHFFFAOYSA-N
MW354.95 g/mol
LogP3.68
Rot. Bonds4

About N-[(4-methyl-2-methylsulfanylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

N-[(4-methyl-2-methylsulfanylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119339618) has the molecular formula C18H27ClN2OS and a molecular weight of 354.95 g/mol. Its IUPAC name is N-[(4-methyl-2-methylsulfanylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(4-methyl-2-methylsulfanylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119339618
Molecular FormulaC18H27ClN2OS
Molecular Weight354.95 g/mol
Exact Mass354.15
IUPAC NameN-[(4-methyl-2-methylsulfanylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCSc1cc(C)ccc1CNC(=O)C1CC2CCCCC2N1.Cl
InChIInChI=1S/C18H26N2OS.ClH/c1-12-7-8-14(17(9-12)22-2)11-19-18(21)16-10-13-5-3-4-6-15(13)20-16;/h7-9,13,15-16,20H,3-6,10-11H2,1-2H3,(H,19,21);1H
InChIKeyYATMUPVJEUHACL-UHFFFAOYSA-N
XLogP3.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.95
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(4-methyl-2-methylsulfanylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride 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

N-[[2-(3-methoxypropoxy)-4-methylphenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119339585
N-[2-[(4-methylbenzoyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119299582
N-[(2,4,5-trimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119271840
N-[(2-bromophenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119280612
N-[(4-methyl-3-pyridinyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 114956070
N-[(1,5-dimethylpyrrol-2-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43620654
N-(2-fluoro-5-methylphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119264139
N-[(2,5-dimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119278469
N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119845603
N-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24708482
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106047326
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 115989984

Frequently Asked Questions

What is the IUPAC name of N-[(4-methyl-2-methylsulfanylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-[(4-methyl-2-methylsulfanylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119339618) is N-[(4-methyl-2-methylsulfanylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(4-methyl-2-methylsulfanylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(4-methyl-2-methylsulfanylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is CSc1cc(C)ccc1CNC(=O)C1CC2CCCCC2N1.Cl.
What is the InChIKey of N-[(4-methyl-2-methylsulfanylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is YATMUPVJEUHACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS.ClH/c1-12-7-8-14(17(9-12)22-2)11-19-18(21)16-10-13-5-3-4-6-15(13)20-16;/h7-9,13,15-16,20H,3-6,10-11H2,1-2H3,(H,19,21);1H.
What are the key properties of N-[(4-methyl-2-methylsulfanylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-[(4-methyl-2-methylsulfanylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 354.95 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methyl-2-methylsulfanylphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119339618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).