2-(1H-indol-1-yl)-N-[1-(propan-2-yl)-1H-indol-4-yl]acetamide

• ChemBase ID: 225333
• Molecular Formular: C21H21N3O
• Molecular Mass: 331.41094
• Monoisotopic Mass: 331.16846231
• SMILES: n1(c2c(cc1)c(NC(=O)Cn1ccc3c1cccc3)ccc2)C(C)C
• Canonical SMILES: O=C(Cn1ccc2c1cccc2)Nc1cccc2c1ccn2C(C)C
• InChI: InChI=1S/C21H21N3O/c1-15(2)24-13-11-17-18(7-5-9-20(17)24)22-21(25)14-23-12-10-16-6-3-4-8-19(16)23/h3-13,15H,14H2,1-2H3,(H,22,25)
• InChIKey: PUCKZJIVKLQTST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-1-yl)-N-[1-(propan-2-yl)-1H-indol-4-yl]acetamide
• IUPAC Traditional name: 2-(indol-1-yl)-N-(1-isopropylindol-4-yl)acetamide

Database IDs

• PubChem SID: 164281243
• PubChem CID: 56763544

CALCULATED PROPERTIES

• Acid pKa: 12.546477
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.30379
• LogD (pH = 7.4): 4.303787
• Log P: 4.30379
• Molar Refractivity: 101.5537 cm^3
• Polarizability: 40.7707 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