N-(2-prop-2-enylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

C14H24N2OS — CID 113264065

IUPACN-(2-prop-2-enylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESC=CCSCCNC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C14H24N2OS/c1-2-8-18-9-7-15-14(17)13-10-11-5-3-4-6-12(11)16-13/h2,11-13,16H,1,3-10H2,(H,15,17)
InChIKeyZJYBKYHPRNATEB-UHFFFAOYSA-N
MW268.43 g/mol
LogP1.94
Rot. Bonds6

About N-(2-prop-2-enylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide

N-(2-prop-2-enylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (PubChem CID 113264065) has the molecular formula C14H24N2OS and a molecular weight of 268.43 g/mol. Its IUPAC name is N-(2-prop-2-enylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(2-prop-2-enylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
PubChem CID113264065
Molecular FormulaC14H24N2OS
Molecular Weight268.43 g/mol
Exact Mass268.16
IUPAC NameN-(2-prop-2-enylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
SMILESC=CCSCCNC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C14H24N2OS/c1-2-8-18-9-7-15-14(17)13-10-11-5-3-4-6-12(11)16-13/h2,11-13,16H,1,3-10H2,(H,15,17)
InChIKeyZJYBKYHPRNATEB-UHFFFAOYSA-N
XLogP1.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)ethylsulfanyl]acetate
CID 119320150
(2S)-N-(2-prop-2-enylsulfanylethyl)piperidine-2-carboxamide
CID 103810053
N-(2-phenylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119272240
N-(3-cyclopentylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 103795254
N-(3,3,3-trifluoropropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 63227285
N-(3-cyclopentylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119289828
N-[4-(cyclopropylamino)-4-oxobutyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 79377074
N-pent-4-ynyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 106221910
N-[3-(methylamino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119293827
N-(3-methoxypropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119262546
N-[2-[cyclopentyl(methyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 63316025
methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride
CID 119268693

Frequently Asked Questions

What is the IUPAC name of N-(2-prop-2-enylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The IUPAC name of N-(2-prop-2-enylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide (CID 113264065) is N-(2-prop-2-enylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide.
What is the SMILES notation for N-(2-prop-2-enylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The canonical SMILES for N-(2-prop-2-enylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is C=CCSCCNC(=O)C1CC2CCCCC2N1.
What is the InChIKey of N-(2-prop-2-enylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
The InChIKey is ZJYBKYHPRNATEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2OS/c1-2-8-18-9-7-15-14(17)13-10-11-5-3-4-6-12(11)16-13/h2,11-13,16H,1,3-10H2,(H,15,17).
What are the key properties of N-(2-prop-2-enylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide?
N-(2-prop-2-enylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide has a molecular weight of 268.43 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-prop-2-enylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide is sourced from PubChem (CID 113264065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).