N-(3-methylsulfanylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride

C16H29ClN2OS — CID 119329950

IUPACN-(3-methylsulfanylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCSC1CCCC(NC(=O)C2CC3CCCCC3N2)C1.Cl
InChIInChI=1S/C16H28N2OS.ClH/c1-20-13-7-4-6-12(10-13)17-16(19)15-9-11-5-2-3-8-14(11)18-15;/h11-15,18H,2-10H2,1H3,(H,17,19);1H
InChIKeyBRDJENVLIHQOJG-UHFFFAOYSA-N
MW332.94 g/mol
LogP3.12
Rot. Bonds3

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

N-(3-methylsulfanylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119329950) has the molecular formula C16H29ClN2OS and a molecular weight of 332.94 g/mol. Its IUPAC name is N-(3-methylsulfanylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-methylsulfanylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119329950
Molecular FormulaC16H29ClN2OS
Molecular Weight332.94 g/mol
Exact Mass332.17
IUPAC NameN-(3-methylsulfanylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCSC1CCCC(NC(=O)C2CC3CCCCC3N2)C1.Cl
InChIInChI=1S/C16H28N2OS.ClH/c1-20-13-7-4-6-12(10-13)17-16(19)15-9-11-5-2-3-8-14(11)18-15;/h11-15,18H,2-10H2,1H3,(H,17,19);1H
InChIKeyBRDJENVLIHQOJG-UHFFFAOYSA-N
XLogP3.12
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.94
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(3-methylsulfanylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride with MolForge

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Related Compounds

N-cyclopropyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24711712
N-(3-methylsulfanylcyclohexyl)piperidine-2-carboxamide
CID 103797395
N-(1-acetylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119112186
N-(thian-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119313222
(2S)-N-(3-methylsulfanylcyclohexyl)pyrrolidine-2-carboxamide
CID 103797414
N-(4-hydroxycyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 24706207
(1S,3S,5S)-N-cyclopentyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 131065859
N-(1-ethylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119831836
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 81494437
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)cyclopentane-1-carboxylic acid
CID 64812504
N-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66469551
N-(2-ethylsulfanylcyclopentyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103798035

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfanylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-(3-methylsulfanylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119329950) is N-(3-methylsulfanylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-methylsulfanylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-(3-methylsulfanylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is CSC1CCCC(NC(=O)C2CC3CCCCC3N2)C1.Cl.
What is the InChIKey of N-(3-methylsulfanylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is BRDJENVLIHQOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2OS.ClH/c1-20-13-7-4-6-12(10-13)17-16(19)15-9-11-5-2-3-8-14(11)18-15;/h11-15,18H,2-10H2,1H3,(H,17,19);1H.
What are the key properties of N-(3-methylsulfanylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-(3-methylsulfanylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 332.94 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfanylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119329950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).