N-(1H-indol-5-yl)-3-(5-methoxy-1H-indol-1-yl)propanamide

• ChemBase ID: 220539
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: n1(c2c(cc1)cc(cc2)OC)CCC(=O)Nc1cc2c([nH]cc2)cc1
• Canonical SMILES: COc1ccc2c(c1)ccn2CCC(=O)Nc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H19N3O2/c1-25-17-3-5-19-15(13-17)7-10-23(19)11-8-20(24)22-16-2-4-18-14(12-16)6-9-21-18/h2-7,9-10,12-13,21H,8,11H2,1H3,(H,22,24)
• InChIKey: OBMOOKFMQRGHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-yl)-3-(5-methoxy-1H-indol-1-yl)propanamide
• IUPAC Traditional name: N-(1H-indol-5-yl)-3-(5-methoxyindol-1-yl)propanamide

Database IDs

• PubChem SID: 164276449
• PubChem CID: 17572336

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 13.883675
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.3860726
• LogD (pH = 7.4): 3.3860724
• Log P: 3.3860726
• Molar Refractivity: 98.6522 cm^3
• Polarizability: 39.62762 Å^3
• Polar Surface Area: 59.05 Å^2
• Rotatable Bonds: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds