methyl 4-[3-(1-methyl-1H-indol-3-yl)propanamido]benzoate

• ChemBase ID: 227222
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: n1(cc(c2c1cccc2)CCC(=O)Nc1ccc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)CCc1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H20N2O3/c1-22-13-15(17-5-3-4-6-18(17)22)9-12-19(23)21-16-10-7-14(8-11-16)20(24)25-2/h3-8,10-11,13H,9,12H2,1-2H3,(H,21,23)
• InChIKey: OXZDYPOMHPGTMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[3-(1-methyl-1H-indol-3-yl)propanamido]benzoate
• IUPAC Traditional name: methyl 4-[3-(1-methylindol-3-yl)propanamido]benzoate

Database IDs

• PubChem SID: 164283132
• PubChem CID: 71754354

CALCULATED PROPERTIES

• Acid pKa: 13.416882
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8157797
• LogD (pH = 7.4): 3.8157792
• Log P: 3.8157797
• Molar Refractivity: 98.2524 cm^3
• Polarizability: 38.030125 Å^3
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds