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

• ChemBase ID: 222302
• Molecular Formular: C15H14N6
• Molecular Mass: 278.31186
• Monoisotopic Mass: 278.12799448
• SMILES: c12c([nH]cn1)ncnc2NCCc1c[nH]c2c1cccc2
• Canonical SMILES: C(Nc1ncnc2c1nc[nH]2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H14N6/c1-2-4-12-11(3-1)10(7-17-12)5-6-16-14-13-15(19-8-18-13)21-9-20-14/h1-4,7-9,17H,5-6H2,(H2,16,18,19,20,21)
• InChIKey: ZNHBCRGNNDKNGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278212
• PubChem CID: 165348

CALCULATED PROPERTIES

• Acid pKa: 9.871609
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7415379
• LogD (pH = 7.4): 1.8769741
• Log P: 1.8825877
• Molar Refractivity: 82.5468 cm^3
• Polarizability: 31.75657 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds