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

• ChemBase ID: 215988
• Molecular Formular: C19H16BrN3O
• Molecular Mass: 382.25384
• Monoisotopic Mass: 381.04767415
• SMILES: C12(c3[nH]c4c(c3CCN2)cccc4)C(=O)N(c2c1cc(cc2)Br)C
• Canonical SMILES: Brc1ccc2c(c1)C1(NCCc3c1[nH]c1c3cccc1)C(=O)N2C
• InChI: InChI=1S/C19H16BrN3O/c1-23-16-7-6-11(20)10-14(16)19(18(23)24)17-13(8-9-21-19)12-4-2-3-5-15(12)22-17/h2-7,10,21-22H,8-9H2,1H3
• InChIKey: JAYMFVKDUPYNNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271898
• PubChem CID: 16406476

CALCULATED PROPERTIES

• Acid pKa: 16.004864
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9982281
• LogD (pH = 7.4): 2.9844754
• Log P: 3.035772
• Molar Refractivity: 97.1458 cm^3
• Polarizability: 38.171852 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