methyl 3-[(5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate

C20H20N2O3 — CID 46549528

IUPACmethyl 3-[(5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)c1cc2cc(C)ccc2[nH]1)c1ccccc1
InChIInChI=1S/C20H20N2O3/c1-13-8-9-16-15(10-13)11-18(21-16)20(24)22-17(12-19(23)25-2)14-6-4-3-5-7-14/h3-11,17,21H,12H2,1-2H3,(H,22,24)
InChIKeyLKYPKCGFBWALMJ-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.51
Rot. Bonds5

About methyl 3-[(5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate

methyl 3-[(5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate (PubChem CID 46549528) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 3-[(5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate
PubChem CID46549528
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Namemethyl 3-[(5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate
SMILESCOC(=O)CC(NC(=O)c1cc2cc(C)ccc2[nH]1)c1ccccc1
InChIInChI=1S/C20H20N2O3/c1-13-8-9-16-15(10-13)11-18(21-16)20(24)22-17(12-19(23)25-2)14-6-4-3-5-7-14/h3-11,17,21H,12H2,1-2H3,(H,22,24)
InChIKeyLKYPKCGFBWALMJ-UHFFFAOYSA-N
XLogP3.51
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze methyl 3-[(5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide
CID 7322417
methyl (3R)-3-[(4-methylbenzoyl)amino]-3-phenylpropanoate
CID 2054812
5-methyl-N-[(2S)-4-phenylbutan-2-yl]-1H-indole-2-carboxamide
CID 7322431
N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]-5-methyl-1H-indole-2-carboxamide
CID 57291957
methyl (3S)-3-phenyl-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]propanoate
CID 25358277
5-formyl-N-(1-phenylpropyl)-1H-indole-2-carboxamide
CID 144935975
3-(3-bromophenyl)-3-[(6-methyl-1H-indole-2-carbonyl)amino]propanoic acid
CID 119192479
(3R)-3-(3-bromophenyl)-3-[(6-methyl-1H-indole-2-carbonyl)amino]propanoic acid
CID 124699211
5-methyl-N-phenyl-1H-indole-2-carboxamide
CID 3254922
methyl (3R)-3-(3-bromophenyl)-3-[(6-chloro-1H-indole-2-carbonyl)amino]propanoate
CID 166373423
methyl 3-(1H-indole-2-carbonylamino)pentanoate
CID 112533189
methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-methylphenyl)propanoate
CID 55440281

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of methyl 3-[(5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate (CID 46549528) is methyl 3-[(5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[(5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[(5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate is COC(=O)CC(NC(=O)c1cc2cc(C)ccc2[nH]1)c1ccccc1.
What is the InChIKey of methyl 3-[(5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is LKYPKCGFBWALMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13-8-9-16-15(10-13)11-18(21-16)20(24)22-17(12-19(23)25-2)14-6-4-3-5-7-14/h3-11,17,21H,12H2,1-2H3,(H,22,24).
What are the key properties of methyl 3-[(5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate?
methyl 3-[(5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 336.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-methyl-1H-indole-2-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 46549528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).