3-(4-methoxyphenyl)-N-(1-methyl-1H-indol-4-yl)propanamide

• ChemBase ID: 224505
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 308.15247789
• SMILES: c12ccn(c1cccc2NC(=O)CCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CCC(=O)Nc1cccc2c1ccn2C
• InChI: InChI=1S/C19H20N2O2/c1-21-13-12-16-17(4-3-5-18(16)21)20-19(22)11-8-14-6-9-15(23-2)10-7-14/h3-7,9-10,12-13H,8,11H2,1-2H3,(H,20,22)
• InChIKey: BHMXNKZTMAWYJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-N-(1-methyl-1H-indol-4-yl)propanamide
• IUPAC Traditional name: 3-(4-methoxyphenyl)-N-(1-methylindol-4-yl)propanamide

Database IDs

• PubChem SID: 164280415
• PubChem CID: 52905012

CALCULATED PROPERTIES

• Acid pKa: 13.248825
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6546314
• LogD (pH = 7.4): 3.654631
• Log P: 3.6546314
• Molar Refractivity: 92.6903 cm^3
• Polarizability: 36.1578 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds