methyl 3-(1H-indol-3-yl)-2-(naphthalen-2-ylformamido)propanoate

• ChemBase ID: 266054
• Molecular Formular: C23H20N2O3
• Molecular Mass: 372.4165
• Monoisotopic Mass: 372.14739251
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)c1cc2c(cc1)cccc2)C(=O)OC
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H20N2O3/c1-28-23(27)21(13-18-14-24-20-9-5-4-8-19(18)20)25-22(26)17-11-10-15-6-2-3-7-16(15)12-17/h2-12,14,21,24H,13H2,1H3,(H,25,26)
• InChIKey: CNXNVNWBKTWVSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-indol-3-yl)-2-(naphthalen-2-ylformamido)propanoate
• IUPAC Traditional name: methyl 3-(1H-indol-3-yl)-2-(naphthalen-2-ylformamido)propanoate
• Synonyms: methyl 3-(1H-indol-3-yl)-2-(naphthalen-2-ylformamido)propanoate

Database IDs

• MDL Number: MFCD01257137
• PubChem SID: 164321964
• PubChem CID: 47002574

CALCULATED PROPERTIES

• Acid pKa: 15.007565
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9847689
• LogD (pH = 7.4): 3.9847689
• Log P: 3.9847689
• Molar Refractivity: 107.5364 cm^3
• Polarizability: 43.642365 Å^3
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182 - 184°C
• Hydrophobicity(logP): 3.754

Product Information

• Purity: 95%