3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrazine-2-carboxylic acid

• ChemBase ID: 225190
• Molecular Formular: C17H14N4O3
• Molecular Mass: 322.31806
• Monoisotopic Mass: 322.10659033
• SMILES: c1(C(=O)N2Cc3c(c4c([nH]3)cccc4)CC2)c(C(=O)O)nccn1
• Canonical SMILES: O=C(c1nccnc1C(=O)O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C17H14N4O3/c22-16(14-15(17(23)24)19-7-6-18-14)21-8-5-11-10-3-1-2-4-12(10)20-13(11)9-21/h1-4,6-7,20H,5,8-9H2,(H,23,24)
• InChIKey: GCQNXSSRIHIRLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrazine-2-carboxylic acid

Database IDs

• PubChem SID: 164281100
• PubChem CID: 56723747

CALCULATED PROPERTIES

• Acid pKa: 3.7387078
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7132706
• LogD (pH = 7.4): -2.241231
• Log P: 1.0483017
• Molar Refractivity: 86.0144 cm^3
• Polarizability: 33.311672 Å^3
• Polar Surface Area: 99.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds