1-N,2'-N-diethyl-2-oxo-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-1,2'-dicarboxamide

• ChemBase ID: 218509
• Molecular Formular: C24H25N5O3
• Molecular Mass: 431.487
• Monoisotopic Mass: 431.19573969
• SMILES: C12(c3c(c4c([nH]3)cccc4)CCN1C(=O)NCC)C(=O)N(c1c2cccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)N1c2ccccc2C2(C1=O)N(CCc1c2[nH]c2c1cccc2)C(=O)NCC
• InChI: InChI=1S/C24H25N5O3/c1-3-25-22(31)28-14-13-16-15-9-5-7-11-18(15)27-20(16)24(28)17-10-6-8-12-19(17)29(21(24)30)23(32)26-4-2/h5-12,27H,3-4,13-14H2,1-2H3,(H,25,31)(H,26,32)
• InChIKey: IKDHSKPNOKCAGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N,2'-N-diethyl-2-oxo-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-1,2'-dicarboxamide
• IUPAC Traditional name: 1-N,2'-N-diethyl-2-oxo-4',9'-dihydro-3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-1,2'-dicarboxamide

Database IDs

• PubChem SID: 164274419
• PubChem CID: 16408469

CALCULATED PROPERTIES

• Acid pKa: 14.597561
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.135771
• LogD (pH = 7.4): 2.135771
• Log P: 2.135771
• Molar Refractivity: 120.4021 cm^3
• Polarizability: 46.809326 Å^3
• Polar Surface Area: 97.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds