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

• ChemBase ID: 217202
• Molecular Formular: C22H20ClN3O2
• Molecular Mass: 393.8661
• Monoisotopic Mass: 393.12440458
• SMILES: C12(c3c(c4c([nH]3)ccc(c4)Cl)CCN1C(=O)CC)C(=O)N(c1c2cccc1)C
• Canonical SMILES: CCC(=O)N1CCc2c(C31c1ccccc1N(C3=O)C)[nH]c1c2cc(cc1)Cl
• InChI: InChI=1S/C22H20ClN3O2/c1-3-19(27)26-11-10-14-15-12-13(23)8-9-17(15)24-20(14)22(26)16-6-4-5-7-18(16)25(2)21(22)28/h4-9,12,24H,3,10-11H2,1-2H3
• InChIKey: MLUXWFCUSVYHFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273112
• PubChem CID: 16407304

CALCULATED PROPERTIES

• Acid pKa: 14.771153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1815422
• LogD (pH = 7.4): 3.1815422
• Log P: 3.1815422
• Molar Refractivity: 108.5206 cm^3
• Polarizability: 42.650654 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds