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

• ChemBase ID: 221301
• Molecular Formular: C18H19N7O
• Molecular Mass: 349.38976
• Monoisotopic Mass: 349.16510826
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCNc1ncnc2c1nc[nH]2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H19N7O/c26-15(6-8-20-17-16-18(23-10-22-16)25-11-24-17)19-7-5-12-9-21-14-4-2-1-3-13(12)14/h1-4,9-11,21H,5-8H2,(H,19,26)(H2,20,22,23,24,25)
• InChIKey: MXCRKJJZSPXLCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277211
• PubChem CID: 42507458

CALCULATED PROPERTIES

• Acid pKa: 9.871549
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.87352544
• LogD (pH = 7.4): 1.0087123
• Log P: 1.0143172
• Molar Refractivity: 100.0497 cm^3
• Polarizability: 38.549103 Å^3
• Polar Surface Area: 111.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds