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

• ChemBase ID: 223148
• Molecular Formular: C21H18ClN3O2
• Molecular Mass: 379.83952
• Monoisotopic Mass: 379.10875451
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)c1cc3c([nH]1)cccc3OC)C2
• Canonical SMILES: COc1cccc2c1cc([nH]2)C(=O)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C21H18ClN3O2/c1-27-20-4-2-3-16-14(20)10-19(24-16)21(26)25-8-7-18-15(11-25)13-9-12(22)5-6-17(13)23-18/h2-6,9-10,23-24H,7-8,11H2,1H3
• InChIKey: HYWOXMAJRBQVLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279058
• PubChem CID: 45490730

CALCULATED PROPERTIES

• Acid pKa: 12.536593
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.290798
• LogD (pH = 7.4): 3.2907953
• Log P: 3.290798
• Molar Refractivity: 106.1584 cm^3
• Polarizability: 42.349773 Å^3
• Polar Surface Area: 61.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds