5-bromo-6'-chloro-1-methyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase ID: 217551
• Molecular Formular: C19H15BrClN3O
• Molecular Mass: 416.6989
• Monoisotopic Mass: 415.0087018
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)Cl)C(=O)N(c2c1cc(cc2)Br)C
• Canonical SMILES: Clc1ccc2c(c1)c1CCNC3(c1[nH]2)c1cc(Br)ccc1N(C3=O)C
• InChI: InChI=1S/C19H15BrClN3O/c1-24-16-5-2-10(20)8-14(16)19(18(24)25)17-12(6-7-22-19)13-9-11(21)3-4-15(13)23-17/h2-5,8-9,22-23H,6-7H2,1H3
• InChIKey: BZHLYMGLKOUBBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6'-chloro-1-methyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC Traditional name: 5-bromo-6'-chloro-1-methyl-2',3',4',9'-tetrahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

Database IDs

• PubChem SID: 164273461
• PubChem CID: 16407554

CALCULATED PROPERTIES

• Acid pKa: 15.890141
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6050215
• LogD (pH = 7.4): 3.5888581
• Log P: 3.6398168
• Molar Refractivity: 101.9506 cm^3
• Polarizability: 40.07836 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds