2-[6-(benzyloxy)-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: 220697
• Molecular Formular: C28H27N3O4
• Molecular Mass: 469.53168
• Monoisotopic Mass: 469.20015636
• SMILES: c1(C(N2C[C@@H]3c4n(c(=O)ccc4)C[C@H](C2)C3)C(=O)O)c[nH]c2c1ccc(c2)OCc1ccccc1
• Canonical SMILES: OC(=O)C(c1c[nH]c2c1ccc(c2)OCc1ccccc1)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C28H27N3O4/c32-26-8-4-7-25-20-11-19(15-31(25)26)14-30(16-20)27(28(33)34)23-13-29-24-12-21(9-10-22(23)24)35-17-18-5-2-1-3-6-18/h1-10,12-13,19-20,27,29H,11,14-17H2,(H,33,34)
• InChIKey: LMMYELWEHGMCKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(benzyloxy)-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-(benzyloxy)-1H-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: 164276607
• PubChem CID: 42648647

CALCULATED PROPERTIES

• Acid pKa: 1.3567771
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.45247608
• LogD (pH = 7.4): 0.45166975
• Log P: 0.45247084
• Molar Refractivity: 134.8278 cm^3
• Polarizability: 52.151115 Å^3
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds