2-(3-acetyl-1H-indol-1-yl)-N-(1H-indol-4-yl)acetamide

• ChemBase ID: 225435
• Molecular Formular: C20H17N3O2
• Molecular Mass: 331.36788
• Monoisotopic Mass: 331.1320768
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)Nc1c2c([nH]cc2)ccc1
• Canonical SMILES: O=C(Cn1cc(c2c1cccc2)C(=O)C)Nc1cccc2c1cc[nH]2
• InChI: InChI=1S/C20H17N3O2/c1-13(24)16-11-23(19-8-3-2-5-14(16)19)12-20(25)22-18-7-4-6-17-15(18)9-10-21-17/h2-11,21H,12H2,1H3,(H,22,25)
• InChIKey: TZIBKKSSBOADDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-acetyl-1H-indol-1-yl)-N-(1H-indol-4-yl)acetamide
• IUPAC Traditional name: 2-(3-acetylindol-1-yl)-N-(1H-indol-4-yl)acetamide

Database IDs

• PubChem SID: 164281345
• PubChem CID: 56763636

CALCULATED PROPERTIES

• Acid pKa: 12.549877
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8643785
• LogD (pH = 7.4): 2.8643756
• Log P: 2.8643787
• Molar Refractivity: 97.8924 cm^3
• Polarizability: 39.00742 Å^3
• Polar Surface Area: 66.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds