N-[2-(1H-indol-3-yl)ethyl]-4-[(pyrimidin-2-yl)amino]benzamide

• ChemBase ID: 226518
• Molecular Formular: C21H19N5O
• Molecular Mass: 357.40846
• Monoisotopic Mass: 357.15896025
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)c1ccc(Nc2ncccn2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)Nc1ncccn1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N5O/c27-20(22-13-10-16-14-25-19-5-2-1-4-18(16)19)15-6-8-17(9-7-15)26-21-23-11-3-12-24-21/h1-9,11-12,14,25H,10,13H2,(H,22,27)(H,23,24,26)
• InChIKey: WIOXQTAGPAMTQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-4-[(pyrimidin-2-yl)amino]benzamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-4-(pyrimidin-2-ylamino)benzamide

Database IDs

• PubChem SID: 164282428
• PubChem CID: 71753683

CALCULATED PROPERTIES

• Acid pKa: 12.595528
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.354455
• LogD (pH = 7.4): 3.3546546
• Log P: 3.35466
• Molar Refractivity: 105.5837 cm^3
• Polarizability: 40.59348 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds