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

• ChemBase ID: 218779
• Molecular Formular: C18H14ClN3O
• Molecular Mass: 323.77626
• Monoisotopic Mass: 323.08253976
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)Cl)C(=O)Nc2c1cccc2
• Canonical SMILES: Clc1ccc2c(c1)c1CCNC3(c1[nH]2)C(=O)Nc1c3cccc1
• InChI: InChI=1S/C18H14ClN3O/c19-10-5-6-14-12(9-10)11-7-8-20-18(16(11)21-14)13-3-1-2-4-15(13)22-17(18)23/h1-6,9,20-21H,7-8H2,(H,22,23)
• InChIKey: BTYDHONRXYUMDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-chloro-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC Traditional name: 6'-chloro-2',3',4',9'-tetrahydro-1H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

Database IDs

• PubChem SID: 164274689
• PubChem CID: 2986645

CALCULATED PROPERTIES

• Acid pKa: 12.296789
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.8785524
• LogD (pH = 7.4): 2.9433608
• Log P: 3.006998
• Molar Refractivity: 91.2119 cm^3
• Polarizability: 35.53094 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds