3-(5-methyl-1H-indol-1-yl)-N-(1-methyl-1H-indol-4-yl)propanamide

• ChemBase ID: 225626
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: c12ccn(c1cccc2NC(=O)CCn1c2c(cc1)cc(cc2)C)C
• Canonical SMILES: O=C(Nc1cccc2c1ccn2C)CCn1ccc2c1ccc(c2)C
• InChI: InChI=1S/C21H21N3O/c1-15-6-7-19-16(14-15)8-12-24(19)13-10-21(25)22-18-4-3-5-20-17(18)9-11-23(20)2/h3-9,11-12,14H,10,13H2,1-2H3,(H,22,25)
• InChIKey: UMNBTGJGQOXJPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-methyl-1H-indol-1-yl)-N-(1-methyl-1H-indol-4-yl)propanamide
• IUPAC Traditional name: 3-(5-methylindol-1-yl)-N-(1-methylindol-4-yl)propanamide

Database IDs

• PubChem SID: 164281536
• PubChem CID: 71753407

CALCULATED PROPERTIES

• Acid pKa: 13.199338
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2808414
• LogD (pH = 7.4): 4.2808404
• Log P: 4.2808414
• Molar Refractivity: 102.1269 cm^3
• Polarizability: 40.688446 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