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

• ChemBase ID: 226593
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: n1(cc(c2c1cccc2)CCC(=O)Nc1c2c([nH]cc2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc2c1cc[nH]2)CCc1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H19N3O/c1-23-13-14(15-5-2-3-8-19(15)23)9-10-20(24)22-18-7-4-6-17-16(18)11-12-21-17/h2-8,11-13,21H,9-10H2,1H3,(H,22,24)
• InChIKey: HZHCCGJIQIHQMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282503
• PubChem CID: 71753753

CALCULATED PROPERTIES

• Acid pKa: 13.251883
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.9110646
• LogD (pH = 7.4): 3.9110641
• Log P: 3.9110646
• Molar Refractivity: 97.3136 cm^3
• Polarizability: 38.92355 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds