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

• ChemBase ID: 216350
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)CC)C(=O)Nc1c2cccc1
• Canonical SMILES: CCC(=O)N1CCc2c(C31C(=O)Nc1c3cccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H19N3O2/c1-2-18(25)24-12-11-14-13-7-3-5-9-16(13)22-19(14)21(24)15-8-4-6-10-17(15)23-20(21)26/h3-10,22H,2,11-12H2,1H3,(H,23,26)
• InChIKey: RTOXGESUFVUCDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272260
• PubChem CID: 16406726

CALCULATED PROPERTIES

• Acid pKa: 12.272273
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7134314
• LogD (pH = 7.4): 2.7134259
• Log P: 2.7134316
• Molar Refractivity: 100.5999 cm^3
• Polarizability: 38.957523 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds