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

• ChemBase ID: 220613
• Molecular Formular: C18H18ClN7O
• Molecular Mass: 383.83482
• Monoisotopic Mass: 383.12613591
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: O=C(CCNc1ncnc2c1nc[nH]2)NCCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C18H18ClN7O/c19-12-1-2-14-13(7-12)11(8-22-14)3-5-20-15(27)4-6-21-17-16-18(24-9-23-16)26-10-25-17/h1-2,7-10,22H,3-6H2,(H,20,27)(H2,21,23,24,25,26)
• InChIKey: YUKUDQVCQWSURH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276523
• PubChem CID: 42506615

CALCULATED PROPERTIES

• H Donor: 4
• LogD (pH = 5.5): 1.4775702
• LogD (pH = 7.4): 1.612757
• Log P: 1.6183618
• Molar Refractivity: 104.8545 cm^3
• Polarizability: 40.416447 Å^3
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 9.871546
• H Acceptors: 5

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds