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

• ChemBase ID: 225613
• Molecular Formular: C22H20ClN3O2
• Molecular Mass: 393.8661
• Monoisotopic Mass: 393.12440458
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C(=O)Cn1c2c(cc1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1ccn2CC(=O)N1CCc2c(C1)c1cc(Cl)ccc1[nH]2
• InChI: InChI=1S/C22H20ClN3O2/c1-28-21-4-2-3-20-15(21)7-9-25(20)13-22(27)26-10-8-19-17(12-26)16-11-14(23)5-6-18(16)24-19/h2-7,9,11,24H,8,10,12-13H2,1H3
• InChIKey: CDNZKFLEZYNQFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(4-methoxy-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(4-methoxyindol-1-yl)ethanone

Database IDs

• PubChem SID: 164281523
• PubChem CID: 71753397

CALCULATED PROPERTIES

• Acid pKa: 15.399383
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4148734
• LogD (pH = 7.4): 3.4148734
• Log P: 3.4148734
• Molar Refractivity: 110.006 cm^3
• Polarizability: 44.406918 Å^3
• Polar Surface Area: 50.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds