3-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}pyrazine-2-carboxylic acid

• ChemBase ID: 222259
• Molecular Formular: C17H16N4O4
• Molecular Mass: 340.33334
• Monoisotopic Mass: 340.11715501
• SMILES: c1(c(C(=O)O)nccn1)C(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1nccnc1C(=O)O)c[nH]2
• InChI: InChI=1S/C17H16N4O4/c1-25-11-2-3-13-12(8-11)10(9-21-13)4-5-20-16(22)14-15(17(23)24)19-7-6-18-14/h2-3,6-9,21H,4-5H2,1H3,(H,20,22)(H,23,24)
• InChIKey: GIQKQDJCWNYPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}pyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}pyrazine-2-carboxylic acid

Database IDs

• PubChem SID: 164278169
• PubChem CID: 39377859

CALCULATED PROPERTIES

• Acid pKa: 3.7423058
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.76237404
• LogD (pH = 7.4): -2.2922752
• Log P: 0.9957259
• Molar Refractivity: 89.1488 cm^3
• Polarizability: 34.734016 Å^3
• Polar Surface Area: 117.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds