3-(2-acetamidoethyl)-5-methoxy-7-nitro-1H-indole-2-carboxylic acid

• ChemBase ID: 192321
• Molecular Formular: C14H15N3O6
• Molecular Mass: 321.2854
• Monoisotopic Mass: 321.09608522
• SMILES: c12c([N+](=O)[O-])cc(cc2c(c([nH]1)C(=O)O)CCNC(=O)C)OC
• Canonical SMILES: COc1cc2c(CCNC(=O)C)c([nH]c2c(c1)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C14H15N3O6/c1-7(18)15-4-3-9-10-5-8(23-2)6-11(17(21)22)12(10)16-13(9)14(19)20/h5-6,16H,3-4H2,1-2H3,(H,15,18)(H,19,20)
• InChIKey: RALJLIILLIROHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-acetamidoethyl)-5-methoxy-7-nitro-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-(2-acetamidoethyl)-5-methoxy-7-nitro-1H-indole-2-carboxylic acid

Database IDs

• PubChem SID: 164248231
• PubChem CID: 699131

CALCULATED PROPERTIES

• Acid pKa: 3.5497649
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2786133
• LogD (pH = 7.4): -2.694675
• Log P: 0.665181
• Molar Refractivity: 80.7383 cm^3
• Polarizability: 30.930925 Å^3
• Polar Surface Area: 137.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds