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

C17H25ClN2OS — CID 119272240

IUPACN-(2-phenylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCSc1ccccc1)C1CC2CCCCC2N1
InChIInChI=1S/C17H24N2OS.ClH/c20-17(16-12-13-6-4-5-9-15(13)19-16)18-10-11-21-14-7-2-1-3-8-14;/h1-3,7-8,13,15-16,19H,4-6,9-12H2,(H,18,20);1H
InChIKeyRMQJNWSVQBZCPC-UHFFFAOYSA-N
MW340.92 g/mol
LogP3.24
Rot. Bonds5

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

N-(2-phenylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (PubChem CID 119272240) has the molecular formula C17H25ClN2OS and a molecular weight of 340.92 g/mol. Its IUPAC name is N-(2-phenylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-phenylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
PubChem CID119272240
Molecular FormulaC17H25ClN2OS
Molecular Weight340.92 g/mol
Exact Mass340.14
IUPAC NameN-(2-phenylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCSc1ccccc1)C1CC2CCCCC2N1
InChIInChI=1S/C17H24N2OS.ClH/c20-17(16-12-13-6-4-5-9-15(13)19-16)18-10-11-21-14-7-2-1-3-8-14;/h1-3,7-8,13,15-16,19H,4-6,9-12H2,(H,18,20);1H
InChIKeyRMQJNWSVQBZCPC-UHFFFAOYSA-N
XLogP3.24
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.92
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

N-(2-hydroxy-2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43500062
N-[3-(1-phenylethoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119273555
N-(2-phenylsulfanylethyl)pyrrolidine-2-carboxamide
CID 60717864
N-(2-methoxy-2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119278884
N-(2-anilino-2-oxoethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119297524
N-[2-(2,6-difluorophenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119288885
N-(3-methoxypropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119262546
N-[2-(4-hydroxyphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 61238736
methyl 2-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)ethylsulfanyl]acetate
CID 119320150
N-(2-prop-2-enylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 113264065
N-[2-[(4-methylbenzoyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119299582
N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119323821

Frequently Asked Questions

What is the IUPAC name of N-(2-phenylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The IUPAC name of N-(2-phenylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride (CID 119272240) is N-(2-phenylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-phenylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The canonical SMILES for N-(2-phenylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is Cl.O=C(NCCSc1ccccc1)C1CC2CCCCC2N1.
What is the InChIKey of N-(2-phenylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
The InChIKey is RMQJNWSVQBZCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS.ClH/c20-17(16-12-13-6-4-5-9-15(13)19-16)18-10-11-21-14-7-2-1-3-8-14;/h1-3,7-8,13,15-16,19H,4-6,9-12H2,(H,18,20);1H.
What are the key properties of N-(2-phenylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride?
N-(2-phenylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride has a molecular weight of 340.92 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride is sourced from PubChem (CID 119272240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).