5-bromo-6'-chloro-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

• ChemBase ID: 209916
• Molecular Formular: C18H13BrClN3O
• Molecular Mass: 402.67232
• Monoisotopic Mass: 400.99305173
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)Cl)C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: Clc1ccc2c(c1)c1CCNC3(c1[nH]2)C(=O)Nc1c3cc(Br)cc1
• InChI: InChI=1S/C18H13BrClN3O/c19-9-1-3-15-13(7-9)18(17(24)23-15)16-11(5-6-21-18)12-8-10(20)2-4-14(12)22-16/h1-4,7-8,21-22H,5-6H2,(H,23,24)
• InChIKey: XSOBSQCNNGDVAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6'-chloro-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
• IUPAC Traditional name: 5-bromo-6'-chloro-2',3',4',9'-tetrahydro-1H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one

Database IDs

• PubChem SID: 164265826
• PubChem CID: 4836033

CALCULATED PROPERTIES

• Acid pKa: 12.256568
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.767062
• LogD (pH = 7.4): 3.727887
• Log P: 3.7757506
• Molar Refractivity: 98.8347 cm^3
• Polarizability: 38.247894 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds