N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-[(pyrimidin-2-yl)amino]benzamide

• ChemBase ID: 228195
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)c1ccc(Nc2ncccn2)cc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1ccc(cc1)Nc1ncccn1)c[nH]2
• InChI: InChI=1S/C22H21N5O2/c1-29-18-7-8-20-19(13-18)16(14-26-20)9-12-23-21(28)15-3-5-17(6-4-15)27-22-24-10-2-11-25-22/h2-8,10-11,13-14,26H,9,12H2,1H3,(H,23,28)(H,24,25,27)
• InChIKey: UWOBOTCAJGSPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-[(pyrimidin-2-yl)amino]benzamide
• IUPAC Traditional name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-(pyrimidin-2-ylamino)benzamide

Database IDs

• PubChem SID: 164284105
• PubChem CID: 71755311

CALCULATED PROPERTIES

• Acid pKa: 12.595592
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.1967838
• LogD (pH = 7.4): 3.1969833
• Log P: 3.1969886
• Molar Refractivity: 112.0469 cm^3
• Polarizability: 43.0966 Å^3
• Polar Surface Area: 91.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds