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

• ChemBase ID: 216424
• Molecular Formular: C20H18BrN3O
• Molecular Mass: 396.28042
• Monoisotopic Mass: 395.06332421
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)C)C(=O)N(c2c1cc(cc2)Br)C
• Canonical SMILES: Cc1ccc2c(c1)c1CCNC3(c1[nH]2)c1cc(Br)ccc1N(C3=O)C
• InChI: InChI=1S/C20H18BrN3O/c1-11-3-5-16-14(9-11)13-7-8-22-20(18(13)23-16)15-10-12(21)4-6-17(15)24(2)19(20)25/h3-6,9-10,22-23H,7-8H2,1-2H3
• InChIKey: XALNDTZHSRQZEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272334
• PubChem CID: 16406766

CALCULATED PROPERTIES

• Acid pKa: 16.235296
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4993927
• LogD (pH = 7.4): 3.496366
• Log P: 3.5491934
• Molar Refractivity: 102.187 cm^3
• Polarizability: 39.931515 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