N-[2-(1H-indol-3-yl)ethyl]-3-(pyrazin-2-ylformamido)propanamide

• ChemBase ID: 225908
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)CCNC(=O)c1nccnc1
• Canonical SMILES: O=C(CCNC(=O)c1cnccn1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H19N5O2/c24-17(6-8-22-18(25)16-12-19-9-10-20-16)21-7-5-13-11-23-15-4-2-1-3-14(13)15/h1-4,9-12,23H,5-8H2,(H,21,24)(H,22,25)
• InChIKey: LQNSGCKCRBVFLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-3-(pyrazin-2-ylformamido)propanamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-3-(pyrazin-2-ylformamido)propanamide

Database IDs

• PubChem SID: 164281818
• PubChem CID: 47801663

CALCULATED PROPERTIES

• Acid pKa: 13.510944
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.24169315
• LogD (pH = 7.4): 0.24169315
• Log P: 0.24169347
• Molar Refractivity: 93.3043 cm^3
• Polarizability: 36.584473 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds