N-{N-[2-(1H-indol-3-yl)ethyl]carbamimidoyl}benzamide

• ChemBase ID: 198327
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: N(C(=O)c1ccccc1)C(=N)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: N=C(NC(=O)c1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H18N4O/c19-18(22-17(23)13-6-2-1-3-7-13)20-11-10-14-12-21-16-9-5-4-8-15(14)16/h1-9,12,21H,10-11H2,(H3,19,20,22,23)
• InChIKey: PUJVCAFOUUKAFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{N-[2-(1H-indol-3-yl)ethyl]carbamimidoyl}benzamide
• IUPAC Traditional name: N-{N-[2-(1H-indol-3-yl)ethyl]carbamimidoyl}benzamide

Database IDs

• PubChem SID: 164254237
• PubChem CID: 3154999

CALCULATED PROPERTIES

• Acid pKa: 12.928068
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.5222707
• LogD (pH = 7.4): 2.8083217
• Log P: 2.9382827
• Molar Refractivity: 101.2018 cm^3
• Polarizability: 35.284855 Å^3
• Polar Surface Area: 80.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds