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

• ChemBase ID: 208878
• Molecular Formular: C19H16BrN3O
• Molecular Mass: 382.25384
• Monoisotopic Mass: 381.04767415
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)C)C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: Cc1ccc2c(c1)c1CCNC3(c1[nH]2)C(=O)Nc1c3cc(Br)cc1
• InChI: InChI=1S/C19H16BrN3O/c1-10-2-4-15-13(8-10)12-6-7-21-19(17(12)22-15)14-9-11(20)3-5-16(14)23-18(19)24/h2-5,8-9,21-22H,6-7H2,1H3,(H,23,24)
• InChIKey: KTHRSTWJMJOKRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264788
• PubChem CID: 2985247

CALCULATED PROPERTIES

• Acid pKa: 12.256624
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.6612332
• LogD (pH = 7.4): 3.6354675
• Log P: 3.6851275
• Molar Refractivity: 99.0711 cm^3
• Polarizability: 38.095955 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds