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

• ChemBase ID: 200476
• Molecular Formular: C21H19N3O
• Molecular Mass: 329.39506
• Monoisotopic Mass: 329.15281224
• SMILES: c12c([nH]c3c1cccc3)CCN(C2)CC(=O)c1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1c[nH]c2c1cccc2)CN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H19N3O/c25-21(16-11-22-18-7-3-1-5-14(16)18)13-24-10-9-20-17(12-24)15-6-2-4-8-19(15)23-20/h1-8,11,22-23H,9-10,12-13H2
• InChIKey: XKPQSXHLNSDJJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256386
• PubChem CID: 908511

CALCULATED PROPERTIES

• Acid pKa: 13.192006
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3401735
• LogD (pH = 7.4): 3.0519361
• Log P: 3.075577
• Molar Refractivity: 99.9729 cm^3
• Polarizability: 40.435257 Å^3
• Polar Surface Area: 51.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds