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

• ChemBase ID: 217558
• Molecular Formular: C23H24BrN3O
• Molecular Mass: 438.36016
• Monoisotopic Mass: 437.1102744
• SMILES: C12(c3[nH]c4c(c3CCN2)cccc4)C(=O)N(c2c1cc(cc2)Br)CCC(C)C
• Canonical SMILES: CC(CCN1c2ccc(cc2C2(C1=O)NCCc1c2[nH]c2c1cccc2)Br)C
• InChI: InChI=1S/C23H24BrN3O/c1-14(2)10-12-27-20-8-7-15(24)13-18(20)23(22(27)28)21-17(9-11-25-23)16-5-3-4-6-19(16)26-21/h3-8,13-14,25-26H,9-12H2,1-2H3
• InChIKey: YXAHXKHOVJKSRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273468
• PubChem CID: 16407560

CALCULATED PROPERTIES

• H Donor: 2
• LogD (pH = 5.5): 3.6112368
• LogD (pH = 7.4): 4.5956507
• Log P: 4.6466904
• Molar Refractivity: 115.568 cm^3
• Polarizability: 45.52242 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.00486
• H Acceptors: 2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds