2-[6-bromo-1-(carboxymethyl)-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: 222938
• Molecular Formular: C23H22BrN3O5
• Molecular Mass: 500.34188
• Monoisotopic Mass: 499.07428282
• SMILES: c1(cn(c2c1ccc(c2)Br)CC(=O)O)C(N1C[C@@H]2c3n(c(=O)ccc3)C[C@H](C1)C2)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)n(CC(=O)O)cc2C(N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)C(=O)O
• InChI: InChI=1S/C23H22BrN3O5/c24-15-4-5-16-17(11-25(12-21(29)30)19(16)7-15)22(23(31)32)26-8-13-6-14(10-26)18-2-1-3-20(28)27(18)9-13/h1-5,7,11,13-14,22H,6,8-10,12H2,(H,29,30)(H,31,32)
• InChIKey: BNDXYQPZYYJTGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-bromo-1-(carboxymethyl)-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: [6-bromo-1-(carboxymethyl)indol-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: 164278848
• PubChem CID: 45490582

CALCULATED PROPERTIES

• Acid pKa: 0.86431235
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.7640748
• LogD (pH = 7.4): -4.0560436
• Log P: -0.68641937
• Molar Refractivity: 122.3561 cm^3
• Polarizability: 47.051003 Å^3
• Polar Surface Area: 103.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds