methyl 4-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)butanoate

• ChemBase ID: 220269
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)NCCCC(=O)OC)C2
• Canonical SMILES: COC(=O)CCCNC(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C17H21N3O3/c1-23-16(21)7-4-9-18-17(22)20-10-8-13-12-5-2-3-6-14(12)19-15(13)11-20/h2-3,5-6,19H,4,7-11H2,1H3,(H,18,22)
• InChIKey: STJNZCSPADMPNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}amino)butanoate
• IUPAC Traditional name: methyl 4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonylamino}butanoate

Database IDs

• PubChem SID: 164276179
• PubChem CID: 17572092

CALCULATED PROPERTIES

• Acid pKa: 15.057013
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2398703
• LogD (pH = 7.4): 1.2398704
• Log P: 1.2398704
• Molar Refractivity: 87.027 cm^3
• Polarizability: 34.47674 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds