2-(6-chloro-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: 220632
• Molecular Formular: C21H20ClN3O3
• Molecular Mass: 397.8548
• Monoisotopic Mass: 397.1193192
• SMILES: c1(C(N2C[C@@H]3c4n(c(=O)ccc4)C[C@H](C2)C3)C(=O)O)c[nH]c2c1ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)[nH]cc2C(N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)C(=O)O
• InChI: InChI=1S/C21H20ClN3O3/c22-14-4-5-15-16(8-23-17(15)7-14)20(21(27)28)24-9-12-6-13(11-24)18-2-1-3-19(26)25(18)10-12/h1-5,7-8,12-13,20,23H,6,9-11H2,(H,27,28)
• InChIKey: AFLWIOPOPHJGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-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-chloro-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: 164276542
• PubChem CID: 42648632

CALCULATED PROPERTIES

• Acid pKa: 1.5336694
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.51019424
• LogD (pH = 7.4): -0.5109819
• Log P: -0.51019037
• Molar Refractivity: 108.5568 cm^3
• Polarizability: 41.912735 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds