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

• ChemBase ID: 225617
• Molecular Formular: C21H18ClN3O
• Molecular Mass: 363.84012
• Monoisotopic Mass: 363.11383989
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C(=O)Cn1ccc2c1cccc2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cn1ccc2c1cccc2
• InChI: InChI=1S/C21H18ClN3O/c22-15-5-6-18-16(11-15)17-12-25(10-8-19(17)23-18)21(26)13-24-9-7-14-3-1-2-4-20(14)24/h1-7,9,11,23H,8,10,12-13H2
• InChIKey: KYEOKOAXCCAWAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281527
• PubChem CID: 71753400

CALCULATED PROPERTIES

• Acid pKa: 15.399383
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5725446
• LogD (pH = 7.4): 3.5725446
• Log P: 3.5725446
• Molar Refractivity: 103.5428 cm^3
• Polarizability: 41.90974 Å^3
• Polar Surface Area: 41.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds