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

• ChemBase ID: 228055
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1n[nH]c3c1CCCC3)c[nH]2
• InChI: InChI=1S/C19H22N4O2/c1-25-13-6-7-16-15(10-13)12(11-21-16)8-9-20-19(24)18-14-4-2-3-5-17(14)22-23-18/h6-7,10-11,21H,2-5,8-9H2,1H3,(H,20,24)(H,22,23)
• InChIKey: ZUZRYWABIBHGIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283965
• PubChem CID: 71755173

CALCULATED PROPERTIES

• Acid pKa: 13.435297
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9081652
• LogD (pH = 7.4): 2.908169
• Log P: 2.9081695
• Molar Refractivity: 97.7795 cm^3
• Polarizability: 37.45084 Å^3
• Polar Surface Area: 82.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds