6'-fluoro-1-(3-methylbutyl)-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase ID: 217163
• Molecular Formular: C23H24FN3O
• Molecular Mass: 377.4545632
• Monoisotopic Mass: 377.19034062
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)F)C(=O)N(c2c1cccc2)CCC(C)C
• Canonical SMILES: CC(CCN1c2ccccc2C2(C1=O)NCCc1c2[nH]c2c1cc(cc2)F)C
• InChI: InChI=1S/C23H24FN3O/c1-14(2)10-12-27-20-6-4-3-5-18(20)23(22(27)28)21-16(9-11-25-23)17-13-15(24)7-8-19(17)26-21/h3-8,13-14,25-26H,9-12H2,1-2H3
• InChIKey: VKWFIOZHRZLGMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-fluoro-1-(3-methylbutyl)-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC Traditional name: 6'-fluoro-1-(3-methylbutyl)-2',3',4',9'-tetrahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

Database IDs

• PubChem SID: 164273073
• PubChem CID: 16407275

CALCULATED PROPERTIES

• Acid pKa: 16.048647
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8591835
• LogD (pH = 7.4): 3.951971
• Log P: 4.0206394
• Molar Refractivity: 108.1616 cm^3
• Polarizability: 42.52872 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds