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

• ChemBase ID: 225555
• Molecular Formular: C23H22ClN3O2
• Molecular Mass: 407.89268
• Monoisotopic Mass: 407.14005464
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C(=O)CCn1c2c(cc1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1ccn2CCC(=O)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C23H22ClN3O2/c1-29-22-4-2-3-21-16(22)7-10-26(21)12-9-23(28)27-11-8-20-18(14-27)17-13-15(24)5-6-19(17)25-20/h2-7,10,13,25H,8-9,11-12,14H2,1H3
• InChIKey: NWWJNUGLALVMQS-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-(4-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-(4-methoxyindol-1-yl)propan-1-one

Database IDs

• PubChem SID: 164281465
• PubChem CID: 71753344

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: 46.252357 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