N-[2-(1H-indol-3-yl)ethyl]-1-(9H-purin-6-yl)piperidine-3-carboxamide

• ChemBase ID: 217678
• Molecular Formular: C21H23N7O
• Molecular Mass: 389.45362
• Monoisotopic Mass: 389.19640839
• SMILES: c12c(N3CC(C(=O)NCCc4c[nH]c5c4cccc5)CCC3)ncnc1[nH]cn2
• Canonical SMILES: O=C(C1CCCN(C1)c1ncnc2c1nc[nH]2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H23N7O/c29-21(22-8-7-14-10-23-17-6-2-1-5-16(14)17)15-4-3-9-28(11-15)20-18-19(25-12-24-18)26-13-27-20/h1-2,5-6,10,12-13,15,23H,3-4,7-9,11H2,(H,22,29)(H,24,25,26,27)
• InChIKey: MAAVNWXYVRBPEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-1-(9H-purin-6-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-1-(9H-purin-6-yl)piperidine-3-carboxamide

Database IDs

• PubChem SID: 164273588
• PubChem CID: 16407676

CALCULATED PROPERTIES

• Acid pKa: 9.840129
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0525603
• LogD (pH = 7.4): 2.1588054
• Log P: 2.163605
• Molar Refractivity: 111.7284 cm^3
• Polarizability: 43.34699 Å^3
• Polar Surface Area: 102.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds