6'-chloro-N-ethyl-1-methyl-2-oxo-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2'-carboxamide

• ChemBase ID: 217039
• Molecular Formular: C22H21ClN4O2
• Molecular Mass: 408.88074
• Monoisotopic Mass: 408.13530361
• SMILES: C12(c3c(c4c([nH]3)ccc(c4)Cl)CCN1C(=O)NCC)C(=O)N(c1c2cccc1)C
• Canonical SMILES: CCNC(=O)N1CCc2c(C31c1ccccc1N(C3=O)C)[nH]c1c2cc(cc1)Cl
• InChI: InChI=1S/C22H21ClN4O2/c1-3-24-21(29)27-11-10-14-15-12-13(23)8-9-17(15)25-19(14)22(27)16-6-4-5-7-18(16)26(2)20(22)28/h4-9,12,25H,3,10-11H2,1-2H3,(H,24,29)
• InChIKey: LVMAVCBWSIAXNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6'-chloro-N-ethyl-1-methyl-2-oxo-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2'-carboxamide
• IUPAC Traditional name: 6'-chloro-N-ethyl-1-methyl-2-oxo-4',9'-dihydro-3'H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2'-carboxamide

Database IDs

• PubChem SID: 164272949
• PubChem CID: 16407178

CALCULATED PROPERTIES

• Acid pKa: 14.303523
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7279449
• LogD (pH = 7.4): 2.7279449
• Log P: 2.7279449
• Molar Refractivity: 112.2157 cm^3
• Polarizability: 43.787834 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds