1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-2,3-dihydro-1H-indole hydrochloride

• ChemBase ID: 49091
• Molecular Formular: C15H17ClN4O
• Molecular Mass: 304.77468
• Monoisotopic Mass: 304.10908886
• SMILES: c1(C(=O)N2c3c(CC2)cccc3)c2c([nH]n1)CCNC2.Cl
• Canonical SMILES: O=C(c1n[nH]c2c1CNCC2)N1CCc2c1cccc2.Cl
• InChI: InChI=1S/C15H16N4O.ClH/c20-15(14-11-9-16-7-5-12(11)17-18-14)19-8-6-10-3-1-2-4-13(10)19;/h1-4,16H,5-9H2,(H,17,18);1H
• InChIKey: LKOZJNVCAUDKBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-2,3-dihydro-1H-indole hydrochloride
• IUPAC Traditional name: 1-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-2,3-dihydroindole hydrochloride
• Synonyms: 2,3-Dihydro-1H-indol-1-yl(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)methanone hydrochloride

Database IDs

• MDL Number: MFCD13562314
• PubChem SID: 162053854
• PubChem CID: 56832005

CALCULATED PROPERTIES

• Acid pKa: 10.249449
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7534146
• LogD (pH = 7.4): -0.04500318
• Log P: 0.83776206
• Molar Refractivity: 77.8779 cm^3
• Polarizability: 28.946884 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false