2'-(2-methylpropanoyl)-1-(prop-2-en-1-yl)-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase ID: 218027
• Molecular Formular: C25H25N3O2
• Molecular Mass: 399.4849
• Monoisotopic Mass: 399.19467706
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)C(C)C)C(=O)N(c1c2cccc1)CC=C
• Canonical SMILES: C=CCN1c2ccccc2C2(C1=O)N(CCc1c2[nH]c2c1cccc2)C(=O)C(C)C
• InChI: InChI=1S/C25H25N3O2/c1-4-14-27-21-12-8-6-10-19(21)25(24(27)30)22-18(13-15-28(25)23(29)16(2)3)17-9-5-7-11-20(17)26-22/h4-12,16,26H,1,13-15H2,2-3H3
• InChIKey: PDRISPSMMSLRJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2'-(2-methylpropanoyl)-1-(prop-2-en-1-yl)-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC Traditional name: 2'-(2-methylpropanoyl)-1-(prop-2-en-1-yl)-4',9'-dihydro-3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

Database IDs

• PubChem SID: 164273937
• PubChem CID: 16408010

CALCULATED PROPERTIES

• Acid pKa: 14.886027
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8517334
• LogD (pH = 7.4): 3.8517337
• Log P: 3.8517337
• Molar Refractivity: 117.453 cm^3
• Polarizability: 46.099075 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds