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

• ChemBase ID: 225515
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: c1(cn(c2c1cccc2)CCC(=O)Nc1c2c([nH]cc2)ccc1)C(=O)C
• Canonical SMILES: O=C(Nc1cccc2c1cc[nH]2)CCn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C21H19N3O2/c1-14(25)17-13-24(20-8-3-2-5-15(17)20)12-10-21(26)23-19-7-4-6-18-16(19)9-11-22-18/h2-9,11,13,22H,10,12H2,1H3,(H,23,26)
• InChIKey: UJVQDEOEXVCZSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281425
• PubChem CID: 56763705

CALCULATED PROPERTIES

• Acid pKa: 13.201127
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1013913
• LogD (pH = 7.4): 3.1013906
• Log P: 3.1013913
• Molar Refractivity: 102.5918 cm^3
• Polarizability: 40.85462 Å^3
• Polar Surface Area: 66.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds