2-(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: 220925
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c1(C(N2C[C@@H]3c4n(c(=O)ccc4)C[C@H](C2)C3)C(=O)O)c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)C(c1c[nH]c2c1cccc2)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H21N3O3/c25-19-7-3-6-18-14-8-13(11-24(18)19)10-23(12-14)20(21(26)27)16-9-22-17-5-2-1-4-15(16)17/h1-7,9,13-14,20,22H,8,10-12H2,(H,26,27)
• InChIKey: JSDQWUZHRZGSJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(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: 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: 164276835
• PubChem CID: 42648699

CALCULATED PROPERTIES

• Acid pKa: 1.5923128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1142975
• LogD (pH = 7.4): -1.1148391
• Log P: -1.1142831
• Molar Refractivity: 103.752 cm^3
• Polarizability: 40.0409 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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