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

• ChemBase ID: 215918
• Molecular Formular: C20H16BrN3O2
• Molecular Mass: 410.26394
• Monoisotopic Mass: 409.04258877
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN2C(=O)C)C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: Brc1ccc2c(c1)C1(C(=O)N2)N(CCc2c1[nH]c1c2cccc1)C(=O)C
• InChI: InChI=1S/C20H16BrN3O2/c1-11(25)24-9-8-14-13-4-2-3-5-16(13)22-18(14)20(24)15-10-12(21)6-7-17(15)23-19(20)26/h2-7,10,22H,8-9H2,1H3,(H,23,26)
• InChIKey: LTXQVCNJSCAUTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271828
• PubChem CID: 16406428

CALCULATED PROPERTIES

• Acid pKa: 12.232406
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7816482
• LogD (pH = 7.4): 2.7816422
• Log P: 2.7816484
• Molar Refractivity: 103.5958 cm^3
• Polarizability: 39.81009 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds