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

• ChemBase ID: 217225
• Molecular Formular: C21H20ClN3O
• Molecular Mass: 365.856
• Monoisotopic Mass: 365.12948996
• SMILES: C12(c3[nH]c4c(c3CCN2)cc(cc4)Cl)C(=O)N(c2c1cccc2)CCC
• Canonical SMILES: CCCN1c2ccccc2C2(C1=O)NCCc1c2[nH]c2c1cc(cc2)Cl
• InChI: InChI=1S/C21H20ClN3O/c1-2-11-25-18-6-4-3-5-16(18)21(20(25)26)19-14(9-10-23-21)15-12-13(22)7-8-17(15)24-19/h3-8,12,23-24H,2,9-11H2,1H3
• InChIKey: HPEFXMGZUOSPHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273135
• PubChem CID: 16407323

CALCULATED PROPERTIES

• Acid pKa: 15.89015
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5996823
• LogD (pH = 7.4): 3.6834087
• Log P: 3.7503946
• Molar Refractivity: 103.6004 cm^3
• Polarizability: 41.062195 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds