2-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyridine

• ChemBase ID: 225809
• Molecular Formular: C17H14ClN3O
• Molecular Mass: 311.76556
• Monoisotopic Mass: 311.08253976
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C(=O)c1ncccc1
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1ccccn1
• InChI: InChI=1S/C17H14ClN3O/c18-11-4-5-14-12(9-11)13-10-21(8-6-15(13)20-14)17(22)16-3-1-2-7-19-16/h1-5,7,9,20H,6,8,10H2
• InChIKey: XGIHMZDJZSQUMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyridine
• IUPAC Traditional name: 2-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}pyridine

Database IDs

• PubChem SID: 164281719
• PubChem CID: 71753579

CALCULATED PROPERTIES

• Acid pKa: 15.399238
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.597869
• LogD (pH = 7.4): 2.597884
• Log P: 2.5978842
• Molar Refractivity: 86.2023 cm^3
• Polarizability: 33.715958 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds