methyl 4-(1-methyl-1H-indole-3-amido)benzoate

• ChemBase ID: 223905
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: c1(cn(c2c1cccc2)C)C(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C18H16N2O3/c1-20-11-15(14-5-3-4-6-16(14)20)17(21)19-13-9-7-12(8-10-13)18(22)23-2/h3-11H,1-2H3,(H,19,21)
• InChIKey: LWQDVSCNWDIQQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(1-methyl-1H-indole-3-amido)benzoate
• IUPAC Traditional name: methyl 4-(1-methylindole-3-amido)benzoate

Database IDs

• PubChem SID: 164279815
• PubChem CID: 9068825

CALCULATED PROPERTIES

• Acid pKa: 10.860958
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.391044
• LogD (pH = 7.4): 3.390903
• Log P: 3.3910456
• Molar Refractivity: 89.6 cm^3
• Polarizability: 34.32895 Å^3
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds