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

• ChemBase ID: 218073
• Molecular Formular: C22H19N3O3
• Molecular Mass: 373.40456
• Monoisotopic Mass: 373.14264148
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN2C(=O)C)C(=O)N(c2c1cccc2)C(=O)C
• Canonical SMILES: CC(=O)N1c2ccccc2C2(C1=O)N(CCc1c2[nH]c2c1cccc2)C(=O)C
• InChI: InChI=1S/C22H19N3O3/c1-13(26)24-12-11-16-15-7-3-5-9-18(15)23-20(16)22(24)17-8-4-6-10-19(17)25(14(2)27)21(22)28/h3-10,23H,11-12H2,1-2H3
• InChIKey: BWYZGKFUYHBOCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273983
• PubChem CID: 16408054

CALCULATED PROPERTIES

• Acid pKa: 14.885682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.641894
• LogD (pH = 7.4): 1.641894
• Log P: 1.641894
• Molar Refractivity: 103.7581 cm^3
• Polarizability: 40.85491 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds