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

• ChemBase ID: 226314
• Molecular Formular: C20H19N3O
• Molecular Mass: 317.38436
• Monoisotopic Mass: 317.15281224
• SMILES: C12(c3[nH]c4c(c3CCN2)cccc4)C(=O)N(c2c1cccc2)CC
• Canonical SMILES: CCN1c2ccccc2C2(C1=O)NCCc1c2[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N3O/c1-2-23-17-10-6-4-8-15(17)20(19(23)24)18-14(11-12-21-20)13-7-3-5-9-16(13)22-18/h3-10,21-22H,2,11-12H2,1H3
• InChIKey: PYLFIQHIDBRCDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC Traditional name: 1-ethyl-2',3',4',9'-tetrahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

Database IDs

• PubChem SID: 164282224
• PubChem CID: 17027664

CALCULATED PROPERTIES

• Acid pKa: 16.004873
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4701408
• LogD (pH = 7.4): 2.5563793
• Log P: 2.6238275
• Molar Refractivity: 94.2716 cm^3
• Polarizability: 37.394314 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds