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

• ChemBase ID: 216941
• Molecular Formular: C24H27N3O2
• Molecular Mass: 389.49008
• Monoisotopic Mass: 389.21032712
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)OC)C(=O)N(c2c1cccc2)CCCCC
• Canonical SMILES: CCCCCN1c2ccccc2C2(C1=O)NCCc1c2[nH]c2c1cc(cc2)OC
• InChI: InChI=1S/C24H27N3O2/c1-3-4-7-14-27-21-9-6-5-8-19(21)24(23(27)28)22-17(12-13-25-24)18-15-16(29-2)10-11-20(18)26-22/h5-6,8-11,15,25-26H,3-4,7,12-14H2,1-2H3
• InChIKey: TYLIFPHHZDRTNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-methoxy-1-pentyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC Traditional name: 6'-methoxy-1-pentyl-2',3',4',9'-tetrahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

Database IDs

• PubChem SID: 164272851
• PubChem CID: 16407100

CALCULATED PROPERTIES

• Acid pKa: 16.280285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7049584
• LogD (pH = 7.4): 3.8073223
• Log P: 3.877816
• Molar Refractivity: 114.4608 cm^3
• Polarizability: 45.420128 Å^3
• Polar Surface Area: 57.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds