2-chloro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9H-purin-6-amine

• ChemBase ID: 219084
• Molecular Formular: C16H15ClN6O
• Molecular Mass: 342.7829
• Monoisotopic Mass: 342.09958681
• SMILES: n1c2c(c(nc1Cl)NCCc1c3c([nH]c1)ccc(c3)OC)nc[nH]2
• Canonical SMILES: COc1cc2c(CCNc3nc(Cl)nc4c3nc[nH]4)c[nH]c2cc1
• InChI: InChI=1S/C16H15ClN6O/c1-24-10-2-3-12-11(6-10)9(7-19-12)4-5-18-14-13-15(21-8-20-13)23-16(17)22-14/h2-3,6-8,19H,4-5H2,1H3,(H2,18,20,21,22,23)
• InChIKey: VLWSYJJDJPYPJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9H-purin-6-amine
• IUPAC Traditional name: 2-chloro-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-9H-purin-6-amine

Database IDs

• PubChem SID: 164274994
• PubChem CID: 16409002

CALCULATED PROPERTIES

• Acid pKa: 9.616905
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.6334193
• LogD (pH = 7.4): 2.6311069
• Log P: 2.6334667
• Molar Refractivity: 94.5086 cm^3
• Polarizability: 36.250805 Å^3
• Polar Surface Area: 91.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds