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

• ChemBase ID: 225823
• Molecular Formular: C22H20ClN3O2
• Molecular Mass: 393.8661
• Monoisotopic Mass: 393.12440458
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)Cn1c2c(cc1)c(Cl)ccc2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cn1ccc2c1cccc2Cl
• InChI: InChI=1S/C22H20ClN3O2/c1-28-14-5-6-19-16(11-14)17-12-26(10-8-20(17)24-19)22(27)13-25-9-7-15-18(23)3-2-4-21(15)25/h2-7,9,11,24H,8,10,12-13H2,1H3
• InChIKey: SCXXDPIJASYDDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281733
• PubChem CID: 71753592

CALCULATED PROPERTIES

• Acid pKa: 15.842872
• 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: 44.414066 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