3-(3-acetyl-1H-indol-1-yl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one

• ChemBase ID: 225699
• Molecular Formular: C24H23N3O2
• Molecular Mass: 385.45832
• Monoisotopic Mass: 385.17902699
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCn1cc(c2c1cccc2)C(=O)C
• Canonical SMILES: O=C(N1CCc2c(C1)c1ccccc1[nH]2)CCn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C24H23N3O2/c1-16(28)19-14-26(23-9-5-3-7-18(19)23)13-11-24(29)27-12-10-22-20(15-27)17-6-2-4-8-21(17)25-22/h2-9,14,25H,10-13,15H2,1H3
• InChIKey: QUFNZQCJVZAAMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-acetyl-1H-indol-1-yl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one
• IUPAC Traditional name: 3-(3-acetylindol-1-yl)-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}propan-1-one

Database IDs

• PubChem SID: 164281609
• PubChem CID: 71753477

CALCULATED PROPERTIES

• Acid pKa: 15.305274
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7631602
• LogD (pH = 7.4): 2.7631602
• Log P: 2.7631602
• Molar Refractivity: 113.8402 cm^3
• Polarizability: 45.65858 Å^3
• Polar Surface Area: 58.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds