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

• ChemBase ID: 220659
• Molecular Formular: C19H21N7O2
• Molecular Mass: 379.41574
• Monoisotopic Mass: 379.17567295
• SMILES: c12c([nH]cn1)ncnc2NCCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCNc1ncnc3c1nc[nH]3)c[nH]2
• InChI: InChI=1S/C19H21N7O2/c1-28-13-2-3-15-14(8-13)12(9-22-15)4-6-20-16(27)5-7-21-18-17-19(24-10-23-17)26-11-25-18/h2-3,8-11,22H,4-7H2,1H3,(H,20,27)(H2,21,23,24,25,26)
• InChIKey: NSIRUWYERBFILN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276569
• PubChem CID: 42506673

CALCULATED PROPERTIES

• Acid pKa: 9.871549
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.71585417
• LogD (pH = 7.4): 0.8510411
• Log P: 0.8566459
• Molar Refractivity: 106.5129 cm^3
• Polarizability: 41.064796 Å^3
• Polar Surface Area: 120.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds