methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-3-phenylpropanoate

C19H26N2O3 — CID 119290976

IUPACmethyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C19H26N2O3/c1-24-19(23)17(11-13-7-3-2-4-8-13)21-18(22)16-12-14-9-5-6-10-15(14)20-16/h2-4,7-8,14-17,20H,5-6,9-12H2,1H3,(H,21,22)
InChIKeyNQVGAQXAZGAMBJ-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.81
Rot. Bonds5

About methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-3-phenylpropanoate

methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-3-phenylpropanoate (PubChem CID 119290976) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-3-phenylpropanoate
PubChem CID119290976
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Namemethyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C1CC2CCCCC2N1
InChIInChI=1S/C19H26N2O3/c1-24-19(23)17(11-13-7-3-2-4-8-13)21-18(22)16-12-14-9-5-6-10-15(14)20-16/h2-4,7-8,14-17,20H,5-6,9-12H2,1H3,(H,21,22)
InChIKeyNQVGAQXAZGAMBJ-UHFFFAOYSA-N
XLogP1.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-2-[[(2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbonyl]amino]-3-phenylpropanoic acid
CID 70436552
N-(1-phenylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119313533
methyl 3-phenyl-2-(piperidine-2-carbonylamino)propanoate;hydrochloride
CID 119290974
methyl 2-[(3-aminocyclopentanecarbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 119726356
2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60791265
N-(4-hydroxy-4-phenylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119337585
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 14151468
benzyl (2S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride
CID 22309109
methyl 3-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate;hydrochloride
CID 119290984
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-5-amino-5-oxopentanoic acid
CID 61156698
N-[1-(furan-2-yl)propan-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43705208
tert-butyl (2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoate
CID 10314727

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-3-phenylpropanoate?
The IUPAC name of methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-3-phenylpropanoate (CID 119290976) is methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)C1CC2CCCCC2N1.
What is the InChIKey of methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-3-phenylpropanoate?
The InChIKey is NQVGAQXAZGAMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-24-19(23)17(11-13-7-3-2-4-8-13)21-18(22)16-12-14-9-5-6-10-15(14)20-16/h2-4,7-8,14-17,20H,5-6,9-12H2,1H3,(H,21,22).
What are the key properties of methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-3-phenylpropanoate?
methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-3-phenylpropanoate has a molecular weight of 330.43 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 119290976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).