1-(propan-2-yl)-2',3',4',9'-tetrahydrospiro[piperidine-4,1'-pyrido[3,4-b]indole]-3'-carboxylic acid

• ChemBase ID: 185723
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c12c(c3c([nH]1)cccc3)CC(NC12CCN(CC1)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2c3ccccc3[nH]c2C2(N1)CCN(CC2)C(C)C
• InChI: InChI=1S/C19H25N3O2/c1-12(2)22-9-7-19(8-10-22)17-14(11-16(21-19)18(23)24)13-5-3-4-6-15(13)20-17/h3-6,12,16,20-21H,7-11H2,1-2H3,(H,23,24)
• InChIKey: CWTAWOWBRXFHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-2',3',4',9'-tetrahydrospiro[piperidine-4,1'-pyrido[3,4-b]indole]-3'-carboxylic acid
• IUPAC Traditional name: 1-isopropyl-2',3',4',9'-tetrahydrospiro[piperidine-4,1'-pyrido[3,4-b]indole]-3'-carboxylic acid

Database IDs

• PubChem SID: 164241633
• PubChem CID: 4587425

CALCULATED PROPERTIES

• Acid pKa: 2.152978
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.2906833
• LogD (pH = 7.4): -0.8166347
• Log P: -0.67640597
• Molar Refractivity: 93.9176 cm^3
• Polarizability: 37.900497 Å^3
• Polar Surface Area: 68.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds