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

• ChemBase ID: 225683
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: c12ccn(c1cccc2NC(=O)CCn1ccc2c1cccc2)C
• Canonical SMILES: O=C(Nc1cccc2c1ccn2C)CCn1ccc2c1cccc2
• InChI: InChI=1S/C20H19N3O/c1-22-12-10-16-17(6-4-8-19(16)22)21-20(24)11-14-23-13-9-15-5-2-3-7-18(15)23/h2-10,12-13H,11,14H2,1H3,(H,21,24)
• InChIKey: YSJLIVSHHPYQRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281593
• PubChem CID: 71753461

CALCULATED PROPERTIES

• Acid pKa: 13.199338
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7674198
• LogD (pH = 7.4): 3.7674193
• Log P: 3.7674198
• Molar Refractivity: 97.0857 cm^3
• Polarizability: 38.924503 Å^3
• Polar Surface Area: 38.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds