methyl 2-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)ethylsulfanyl]acetate

C14H24N2O3S — CID 119320150

IUPACmethyl 2-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)ethylsulfanyl]acetate
SMILESCOC(=O)CSCCNC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C14H24N2O3S/c1-19-13(17)9-20-7-6-15-14(18)12-8-10-4-2-3-5-11(10)16-12/h10-12,16H,2-9H2,1H3,(H,15,18)
InChIKeyCGZJIELBGLUFJR-UHFFFAOYSA-N
MW300.42 g/mol
LogP0.93
Rot. Bonds6

About methyl 2-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)ethylsulfanyl]acetate

methyl 2-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)ethylsulfanyl]acetate (PubChem CID 119320150) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is methyl 2-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)ethylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)ethylsulfanyl]acetate
PubChem CID119320150
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Namemethyl 2-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)ethylsulfanyl]acetate
SMILESCOC(=O)CSCCNC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C14H24N2O3S/c1-19-13(17)9-20-7-6-15-14(18)12-8-10-4-2-3-5-11(10)16-12/h10-12,16H,2-9H2,1H3,(H,15,18)
InChIKeyCGZJIELBGLUFJR-UHFFFAOYSA-N
XLogP0.93
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)ethylsulfanyl]acetate with MolForge

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Related Compounds

N-(2-prop-2-enylsulfanylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 113264065
methyl 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)butanoate;hydrochloride
CID 119268693
N-(3-methoxypropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119262546
methyl 2-[2-(piperidine-2-carbonylamino)ethylsulfanyl]acetate
CID 119320148
N-(4-ethoxybutyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119288793
methyl 2-[2-(pyrrolidine-2-carbonylamino)ethylsulfanyl]acetate
CID 119320156
N-[3-(methylamino)-3-oxopropyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119293827
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-[2-[cyclopentyl(methyl)amino]ethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 63316025
N-(3-cyclopentylpropyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119289828

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)ethylsulfanyl]acetate?
The IUPAC name of methyl 2-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)ethylsulfanyl]acetate (CID 119320150) is methyl 2-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)ethylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)ethylsulfanyl]acetate?
The canonical SMILES for methyl 2-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)ethylsulfanyl]acetate is COC(=O)CSCCNC(=O)C1CC2CCCCC2N1.
What is the InChIKey of methyl 2-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)ethylsulfanyl]acetate?
The InChIKey is CGZJIELBGLUFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-19-13(17)9-20-7-6-15-14(18)12-8-10-4-2-3-5-11(10)16-12/h10-12,16H,2-9H2,1H3,(H,15,18).
What are the key properties of methyl 2-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)ethylsulfanyl]acetate?
methyl 2-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)ethylsulfanyl]acetate has a molecular weight of 300.42 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)ethylsulfanyl]acetate is sourced from PubChem (CID 119320150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).