1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(1H-indol-3-yl)-2-methylpropan-1-one

• ChemBase ID: 221927
• Molecular Formular: C23H22ClN3O
• Molecular Mass: 391.89328
• Monoisotopic Mass: 391.14514002
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)C(Cc1c[nH]c3c1cccc3)C)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C(Cc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C23H22ClN3O/c1-14(10-15-12-25-20-5-3-2-4-17(15)20)23(28)27-9-8-22-19(13-27)18-11-16(24)6-7-21(18)26-22/h2-7,11-12,14,25-26H,8-10,13H2,1H3
• InChIKey: SWHIWRALFXKLCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(1H-indol-3-yl)-2-methylpropan-1-one
• IUPAC Traditional name: 1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(1H-indol-3-yl)-2-methylpropan-1-one

Database IDs

• PubChem SID: 164277837
• PubChem CID: 42648927

CALCULATED PROPERTIES

• Acid pKa: 15.330187
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 4.496188
• LogD (pH = 7.4): 4.4961886
• Log P: 4.4961886
• Molar Refractivity: 113.0446 cm^3
• Polarizability: 45.601536 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