3-(3-acetyl-1H-indol-1-yl)-N-(1H-indol-6-yl)propanamide

• ChemBase ID: 223537
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: c1(cn(c2c1cccc2)CCC(=O)Nc1cc2[nH]ccc2cc1)C(=O)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)[nH]cc2)CCn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C21H19N3O2/c1-14(25)18-13-24(20-5-3-2-4-17(18)20)11-9-21(26)23-16-7-6-15-8-10-22-19(15)12-16/h2-8,10,12-13,22H,9,11H2,1H3,(H,23,26)
• InChIKey: LJMBHAYMDJQALT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-acetyl-1H-indol-1-yl)-N-(1H-indol-6-yl)propanamide
• IUPAC Traditional name: 3-(3-acetylindol-1-yl)-N-(1H-indol-6-yl)propanamide

Database IDs

• PubChem SID: 164279447
• PubChem CID: 49652303

CALCULATED PROPERTIES

• Acid pKa: 13.731796
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1013913
• LogD (pH = 7.4): 3.101391
• Log P: 3.1013913
• Molar Refractivity: 102.5918 cm^3
• Polarizability: 40.852016 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