2-[1-(carboxymethyl)-5-methoxy-1H-indol-3-yl]-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid

• ChemBase ID: 223117
• Molecular Formular: C24H25N3O6
• Molecular Mass: 451.4718
• Monoisotopic Mass: 451.17433554
• SMILES: c1(cn(c2c1cc(cc2)OC)CC(=O)O)C(N1C[C@@H]2c3n(c(=O)ccc3)C[C@H](C1)C2)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(cn2CC(=O)O)C(N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)C(=O)O
• InChI: InChI=1S/C24H25N3O6/c1-33-16-5-6-20-17(8-16)18(12-25(20)13-22(29)30)23(24(31)32)26-9-14-7-15(11-26)19-3-2-4-21(28)27(19)10-14/h2-6,8,12,14-15,23H,7,9-11,13H2,1H3,(H,29,30)(H,31,32)
• InChIKey: QQHRXMAEXRTSJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(carboxymethyl)-5-methoxy-1H-indol-3-yl]-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetic acid
• IUPAC Traditional name: [1-(carboxymethyl)-5-methoxyindol-3-yl][(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]acetic acid

Database IDs

• PubChem SID: 164279027
• PubChem CID: 45490706

CALCULATED PROPERTIES

• Acid pKa: 1.2999239
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.1975465
• LogD (pH = 7.4): -4.796427
• Log P: -1.6304194
• Molar Refractivity: 121.1965 cm^3
• Polarizability: 46.779938 Å^3
• Polar Surface Area: 112.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds