N-[2-(1H-indol-3-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 227448
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H20N4O/c23-18(17-14-6-2-4-8-16(14)21-22-17)19-10-9-12-11-20-15-7-3-1-5-13(12)15/h1,3,5,7,11,20H,2,4,6,8-10H2,(H,19,23)(H,21,22)
• InChIKey: KLVJPGIXBCVWPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

Database IDs

• PubChem SID: 164283358
• PubChem CID: 71754578

CALCULATED PROPERTIES

• Acid pKa: 13.434858
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.0658364
• LogD (pH = 7.4): 3.0658402
• Log P: 3.0658407
• Molar Refractivity: 91.3163 cm^3
• Polarizability: 34.941364 Å^3
• Polar Surface Area: 73.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds