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

• ChemBase ID: 225918
• Molecular Formular: C24H24BrN3O2
• Molecular Mass: 466.37026
• Monoisotopic Mass: 465.10518902
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN2C(=O)C)C(=O)N(c2c1cc(cc2)Br)CC(C)C
• Canonical SMILES: CC(CN1c2ccc(cc2C2(C1=O)N(CCc1c2[nH]c2c1cccc2)C(=O)C)Br)C
• InChI: InChI=1S/C24H24BrN3O2/c1-14(2)13-27-21-9-8-16(25)12-19(21)24(23(27)30)22-18(10-11-28(24)15(3)29)17-6-4-5-7-20(17)26-22/h4-9,12,14,26H,10-11,13H2,1-3H3
• InChIKey: OHKZJLNHRXZGPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-acetyl-5-bromo-1-(2-methylpropyl)-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC Traditional name: 2'-acetyl-5-bromo-1-(2-methylpropyl)-4',9'-dihydro-3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

Database IDs

• PubChem SID: 164281828
• PubChem CID: 16767064

CALCULATED PROPERTIES

• Acid pKa: 14.8860235
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8900175
• LogD (pH = 7.4): 3.8900175
• Log P: 3.8900175
• Molar Refractivity: 120.4559 cm^3
• Polarizability: 47.14603 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds