2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-(2-phenyl-1H-indol-3-yl)acetic acid

• ChemBase ID: 220833
• Molecular Formular: C27H25N3O3
• Molecular Mass: 439.5057
• Monoisotopic Mass: 439.18959168
• SMILES: c1(c([nH]c2c1cccc2)c1ccccc1)C(N1C[C@@H]2c3n(c(=O)ccc3)C[C@H](C1)C2)C(=O)O
• Canonical SMILES: OC(=O)C(c1c([nH]c2c1cccc2)c1ccccc1)N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C27H25N3O3/c31-23-12-6-11-22-19-13-17(15-30(22)23)14-29(16-19)26(27(32)33)24-20-9-4-5-10-21(20)28-25(24)18-7-2-1-3-8-18/h1-12,17,19,26,28H,13-16H2,(H,32,33)
• InChIKey: YLZOZZYMECKTBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-2-(2-phenyl-1H-indol-3-yl)acetic acid
• IUPAC Traditional name: [(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl](2-phenyl-1H-indol-3-yl)acetic acid

Database IDs

• PubChem SID: 164276743
• PubChem CID: 42648676

CALCULATED PROPERTIES

• Molar Refractivity: 128.7657 cm^3
• Polarizability: 51.02505 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 1.7179183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4527827
• LogD (pH = 7.4): 0.45263466
• Log P: 0.4528177

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds