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

• ChemBase ID: 215823
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)C)C(=O)N(c1c2cccc1)C
• Canonical SMILES: CC(=O)N1CCc2c(C31c1ccccc1N(C3=O)C)[nH]c1c2cccc1
• InChI: InChI=1S/C21H19N3O2/c1-13(25)24-12-11-15-14-7-3-5-9-17(14)22-19(15)21(24)16-8-4-6-10-18(16)23(2)20(21)26/h3-10,22H,11-12H2,1-2H3
• InChIKey: QTVPMJUKTMPIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271733
• PubChem CID: 16406365

CALCULATED PROPERTIES

• Acid pKa: 14.886043
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8769617
• LogD (pH = 7.4): 1.8769617
• Log P: 1.8769617
• Molar Refractivity: 99.0889 cm^3
• Polarizability: 38.956738 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds