2-(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: 220817
• Molecular Formular: C22H23N3O4
• Molecular Mass: 393.43572
• Monoisotopic Mass: 393.16885623
• SMILES: c1(C(N2C[C@@H]3c4n(c(=O)ccc4)C[C@H](C2)C3)C(=O)O)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C(N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)C(=O)O
• InChI: InChI=1S/C22H23N3O4/c1-29-15-5-6-18-16(8-15)17(9-23-18)21(22(27)28)24-10-13-7-14(12-24)19-3-2-4-20(26)25(19)11-13/h2-6,8-9,13-14,21,23H,7,10-12H2,1H3,(H,27,28)
• InChIKey: HMCCVEHKZOPNBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(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: (5-methoxy-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: 164276727
• PubChem CID: 42648674

CALCULATED PROPERTIES

• Acid pKa: 1.4335403
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.27186
• LogD (pH = 7.4): -1.2730527
• Log P: -1.2718726
• Molar Refractivity: 110.2152 cm^3
• Polarizability: 42.558197 Å^3
• Polar Surface Area: 85.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds