methyl 3-[benzyl-(1-methylindole-2-carbonyl)amino]propanoate

C21H22N2O3 — CID 55870706

IUPACmethyl 3-[benzyl-(1-methylindole-2-carbonyl)amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)c1cc2ccccc2n1C
InChIInChI=1S/C21H22N2O3/c1-22-18-11-7-6-10-17(18)14-19(22)21(25)23(13-12-20(24)26-2)15-16-8-4-3-5-9-16/h3-11,14H,12-13,15H2,1-2H3
InChIKeyOVNNKCQSOOAESR-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.38
Rot. Bonds6

About methyl 3-[benzyl-(1-methylindole-2-carbonyl)amino]propanoate

methyl 3-[benzyl-(1-methylindole-2-carbonyl)amino]propanoate (PubChem CID 55870706) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 3-[benzyl-(1-methylindole-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-(1-methylindole-2-carbonyl)amino]propanoate
PubChem CID55870706
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namemethyl 3-[benzyl-(1-methylindole-2-carbonyl)amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)c1cc2ccccc2n1C
InChIInChI=1S/C21H22N2O3/c1-22-18-11-7-6-10-17(18)14-19(22)21(25)23(13-12-20(24)26-2)15-16-8-4-3-5-9-16/h3-11,14H,12-13,15H2,1-2H3
InChIKeyOVNNKCQSOOAESR-UHFFFAOYSA-N
XLogP3.38
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-(1-methylindole-2-carbonyl)amino]acetic acid
CID 110834916
methyl 3-[benzyl-[3-[methoxy(methyl)sulfamoyl]benzoyl]amino]propanoate
CID 55512838
methyl 3-[benzyl-[2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carbonyl]amino]propanoate
CID 55788913
methyl 3-[benzyl-[(2,4-difluorophenyl)carbamoyl]amino]propanoate
CID 42697996
methyl 3-[benzyl-[2-chloro-5-(methylsulfamoyl)benzoyl]amino]propanoate
CID 55513995
N-(2-methoxyethyl)-1,6-dimethyl-N-(pyridin-4-ylmethyl)indole-2-carboxamide
CID 77090268
methyl 3-[benzyl-[4-(propan-2-ylsulfamoyl)benzoyl]amino]propanoate
CID 55513252
methyl 3-[benzyl-[4-methoxy-3-(methylsulfamoyl)benzoyl]amino]propanoate
CID 55513170
methyl 3-[benzyl-[2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetyl]amino]propanoate
CID 55608393
methyl 3-[benzyl-[1-(4-chlorophenyl)pyrazole-4-carbonyl]amino]propanoate
CID 55776158
N-[3-(dimethylamino)propyl]-1-methylindole-2-carboxamide
CID 110468895
2-[cyclopropyl-(1-methylindole-2-carbonyl)amino]acetic acid
CID 119194680

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-(1-methylindole-2-carbonyl)amino]propanoate?
The IUPAC name of methyl 3-[benzyl-(1-methylindole-2-carbonyl)amino]propanoate (CID 55870706) is methyl 3-[benzyl-(1-methylindole-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 3-[benzyl-(1-methylindole-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl 3-[benzyl-(1-methylindole-2-carbonyl)amino]propanoate is COC(=O)CCN(Cc1ccccc1)C(=O)c1cc2ccccc2n1C.
What is the InChIKey of methyl 3-[benzyl-(1-methylindole-2-carbonyl)amino]propanoate?
The InChIKey is OVNNKCQSOOAESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-22-18-11-7-6-10-17(18)14-19(22)21(25)23(13-12-20(24)26-2)15-16-8-4-3-5-9-16/h3-11,14H,12-13,15H2,1-2H3.
What are the key properties of methyl 3-[benzyl-(1-methylindole-2-carbonyl)amino]propanoate?
methyl 3-[benzyl-(1-methylindole-2-carbonyl)amino]propanoate has a molecular weight of 350.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-(1-methylindole-2-carbonyl)amino]propanoate is sourced from PubChem (CID 55870706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).