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

• ChemBase ID: 217434
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: C12(c3[nH]c4c(c3CCN2)cccc4)C(=O)N(c2c1cccc2)CCC(C)C
• Canonical SMILES: CC(CCN1c2ccccc2C2(C1=O)NCCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C23H25N3O/c1-15(2)12-14-26-20-10-6-4-8-18(20)23(22(26)27)21-17(11-13-24-23)16-7-3-5-9-19(16)25-21/h3-10,15,24-25H,11-14H2,1-2H3
• InChIKey: NLTXWWVPKVSZRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273344
• PubChem CID: 16407470

CALCULATED PROPERTIES

• Acid pKa: 16.004873
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7243938
• LogD (pH = 7.4): 3.8105118
• Log P: 3.8779376
• Molar Refractivity: 107.9452 cm^3
• Polarizability: 42.933834 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