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

• ChemBase ID: 228178
• Molecular Formular: C22H21N5O2
• Molecular Mass: 387.43444
• Monoisotopic Mass: 387.16952494
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)c1cc(Nc2ncccn2)ccc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1cccc(c1)Nc1ncccn1)c[nH]2
• InChI: InChI=1S/C22H21N5O2/c1-29-18-6-7-20-19(13-18)16(14-26-20)8-11-23-21(28)15-4-2-5-17(12-15)27-22-24-9-3-10-25-22/h2-7,9-10,12-14,26H,8,11H2,1H3,(H,23,28)(H,24,25,27)
• InChIKey: DVCXFMHFACZPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164284088
• PubChem CID: 71755294

CALCULATED PROPERTIES

• Acid pKa: 12.746117
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.1967816
• LogD (pH = 7.4): 3.196984
• Log P: 3.1969886
• Molar Refractivity: 112.0469 cm^3
• Polarizability: 43.097282 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