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

• ChemBase ID: 183968
• Molecular Formular: C19H18ClN3O
• Molecular Mass: 339.81872
• Monoisotopic Mass: 339.11383989
• SMILES: C12(c3c(c4c([nH]3)cccc4)CC(N2)C)C(=O)Nc2c1cccc2.Cl
• Canonical SMILES: CC1Cc2c3ccccc3[nH]c2C2(N1)C(=O)Nc1c2cccc1.Cl
• InChI: InChI=1S/C19H17N3O.ClH/c1-11-10-13-12-6-2-4-8-15(12)20-17(13)19(22-11)14-7-3-5-9-16(14)21-18(19)23;/h2-9,11,20,22H,10H2,1H3,(H,21,23);1H
• InChIKey: NAGIGMWMYPCBLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3'-methyl-1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one hydrochloride
• IUPAC Traditional name: 3'-methyl-2',3',4',9'-tetrahydro-1H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one hydrochloride

Database IDs

• PubChem SID: 164239878
• PubChem CID: 52993345

CALCULATED PROPERTIES

• Acid pKa: 12.296528
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.6126047
• LogD (pH = 7.4): 2.743301
• Log P: 2.8195283
• Molar Refractivity: 90.8259 cm^3
• Polarizability: 35.54874 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds