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

• ChemBase ID: 225666
• Molecular Formular: C23H22ClN3O2
• Molecular Mass: 407.89268
• Monoisotopic Mass: 407.14005464
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C(=O)CCn1c2c(cc1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)ccn2CCC(=O)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C23H22ClN3O2/c1-29-17-3-5-22-15(12-17)6-9-26(22)11-8-23(28)27-10-7-21-19(14-27)18-13-16(24)2-4-20(18)25-21/h2-6,9,12-13,25H,7-8,10-11,14H2,1H3
• InChIKey: QLNCHFCYRCTZMF-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-(5-methoxy-1H-indol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-(5-methoxyindol-1-yl)propan-1-one

Database IDs

• PubChem SID: 164281576
• PubChem CID: 71753445

CALCULATED PROPERTIES

• Acid pKa: 15.399395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.651886
• LogD (pH = 7.4): 3.6518862
• Log P: 3.6518862
• Molar Refractivity: 114.7054 cm^3
• Polarizability: 46.248398 Å^3
• Polar Surface Area: 50.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds