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

• ChemBase ID: 120110
• Molecular Formular: C18H15N3O
• Molecular Mass: 289.3312
• Monoisotopic Mass: 289.12151212
• SMILES: C12(c3[nH]c4c(c3CCN2)cccc4)C(=O)Nc2c1cccc2
• Canonical SMILES: O=C1Nc2c(C31NCCc1c3[nH]c3c1cccc3)cccc2
• InChI: InChI=1S/C18H15N3O/c22-17-18(13-6-2-4-8-15(13)21-17)16-12(9-10-19-18)11-5-1-3-7-14(11)20-16/h1-8,19-20H,9-10H2,(H,21,22)
• InChIKey: ICRRYXOCBMBKIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC Traditional name: 2',3',4',9'-tetrahydro-1H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• Synonyms: 2',3',4',9'-tetrahydrospiro[indoline-3,1'-pyrido[3,4-b]indol]-2-one

Database IDs

• PubChem SID: 162214463
• PubChem CID: 3159878

CALCULATED PROPERTIES

• Acid pKa: 12.296815
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.2716213
• LogD (pH = 7.4): 2.338887
• Log P: 2.4029534
• Molar Refractivity: 86.4071 cm^3
• Polarizability: 33.702522 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true