4-chloro-9H-pyrido[2,3-b]indole

• ChemBase ID: 164155
• Molecular Formular: C11H7ClN2
• Molecular Mass: 202.63968
• Monoisotopic Mass: 202.02977591
• SMILES: c1ccc2c(c1)c1c([nH]2)nccc1Cl
• Canonical SMILES: Clc1ccnc2c1c1ccccc1[nH]2
• InChI: InChI=1S/C11H7ClN2/c12-8-5-6-13-11-10(8)7-3-1-2-4-9(7)14-11/h1-6H,(H,13,14)
• InChIKey: HPSXHMSNDHDHJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-9H-pyrido[2,3-b]indole
• IUPAC Traditional name: 4-chloro-9H-pyrido[2,3-b]indole
• Synonyms: 4-Chloro-9H-pyrido[2,3-b]indole; 4-Chloro-1H-pyrido[2,3-b]indole; 4-Chloro α-Carboline

Database IDs

• CAS Number: 25208-32-6
• PubChem SID: 162258290
• PubChem CID: 10041012

CALCULATED PROPERTIES

• Acid pKa: 13.034481
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8446531
• LogD (pH = 7.4): 2.8447182
• Log P: 2.84472
• Molar Refractivity: 56.0727 cm^3
• Polarizability: 23.388548 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C365095

α-Carboline (C176600) derivative as antiviral agent.

REFERENCES

• Bolton, D., et al.: Bioorg. Med. Chem. Lett., 3, 1941 (1993)
• Jacquemard, U., et al.: Org. Biomol. Chem., 2, 1476 (1993)