methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate

C24H23N3O3 — CID 67496361

IUPACmethyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccncc2)cc2c1CCN2C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C24H23N3O3/c1-30-24(29)20-14-18(17-7-10-26-11-8-17)15-22-19(20)9-12-27(22)23(28)21(25)13-16-5-3-2-4-6-16/h2-8,10-11,14-15,21H,9,12-13,25H2,1H3/t21-/m0/s1
InChIKeyMOEVLXRUPYRYEF-NRFANRHFSA-N
MW401.47 g/mol
LogP2.99
Rot. Bonds5

About methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate

methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate (PubChem CID 67496361) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate
PubChem CID67496361
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Namemethyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccncc2)cc2c1CCN2C(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C24H23N3O3/c1-30-24(29)20-14-18(17-7-10-26-11-8-17)15-22-19(20)9-12-27(22)23(28)21(25)13-16-5-3-2-4-6-16/h2-8,10-11,14-15,21H,9,12-13,25H2,1H3/t21-/m0/s1
InChIKeyMOEVLXRUPYRYEF-NRFANRHFSA-N
XLogP2.99
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate with MolForge

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Related Compounds

methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate;methyl 1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate
CID 158379154
methyl 1-[(2S)-3-phenyl-2-(2-pyridin-2-ylethylamino)propanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate
CID 68753929
2-amino-3-phenyl-1-(5-pyridin-4-yl-2,3-dihydroindol-1-yl)propan-1-one
CID 76587033
methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate
CID 66719580
2-amino-1-(3,4-dihydro-2H-quinolin-1-yl)-3-phenylpropan-1-one
CID 24710591
tert-butyl-[(2R)-1-oxo-3-phenyl-1-(5-pyridin-4-yl-2,3-dihydroindol-1-yl)propan-2-yl]carbamic acid
CID 69077584
methyl 2-methoxy-3-[(2-methoxy-3-methoxycarbonyl-5-pyridin-4-ylphenyl)methyl]-5-pyridin-4-ylbenzoate
CID 25231209
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 1-(2-amino-3-phenylpropanoyl)azetidine-3-carboxylate;hydrochloride
CID 70099178
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
(2S)-2-amino-1-(4-oxidopiperazin-1-yl)-3-phenylpropan-1-one
CID 88677274

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate?
The IUPAC name of methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate (CID 67496361) is methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate.
What is the SMILES notation for methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate?
The canonical SMILES for methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate is COC(=O)c1cc(-c2ccncc2)cc2c1CCN2C(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate?
The InChIKey is MOEVLXRUPYRYEF-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-30-24(29)20-14-18(17-7-10-26-11-8-17)15-22-19(20)9-12-27(22)23(28)21(25)13-16-5-3-2-4-6-16/h2-8,10-11,14-15,21H,9,12-13,25H2,1H3/t21-/m0/s1.
What are the key properties of methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate?
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2S)-2-amino-3-phenylpropanoyl]-6-pyridin-4-yl-2,3-dihydroindole-4-carboxylate is sourced from PubChem (CID 67496361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).