5-bromo-7'-methoxy-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase ID: 210675
• Molecular Formular: C19H16BrN3O2
• Molecular Mass: 398.25324
• Monoisotopic Mass: 397.04258877
• SMILES: C12(c3[nH]c4c(c3CCN2)ccc(c4)OC)C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2CCNC21C(=O)Nc1c2cc(Br)cc1
• InChI: InChI=1S/C19H16BrN3O2/c1-25-11-3-4-12-13-6-7-21-19(17(13)22-16(12)9-11)14-8-10(20)2-5-15(14)23-18(19)24/h2-5,8-9,21-22H,6-7H2,1H3,(H,23,24)
• InChIKey: QMHZDTMWKBEVIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-7'-methoxy-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC Traditional name: 5-bromo-7'-methoxy-2',3',4',9'-tetrahydro-1H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

Database IDs

• PubChem SID: 164266585
• PubChem CID: 4836922

CALCULATED PROPERTIES

• Acid pKa: 12.256576
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9970819
• LogD (pH = 7.4): 2.9652019
• Log P: 3.0140347
• Molar Refractivity: 100.4931 cm^3
• Polarizability: 38.87517 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds