2-(5-benzamido-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: 222496
• Molecular Formular: C28H26N4O4
• Molecular Mass: 482.53044
• Monoisotopic Mass: 482.19540533
• SMILES: c1(C(N2C[C@@H]3c4n(c(=O)ccc4)C[C@H](C2)C3)C(=O)O)c2c([nH]c1)ccc(NC(=O)c1ccccc1)c2
• Canonical SMILES: O=C(c1ccccc1)Nc1ccc2c(c1)c(c[nH]2)C(N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)C(=O)O
• InChI: InChI=1S/C28H26N4O4/c33-25-8-4-7-24-19-11-17(15-32(24)25)14-31(16-19)26(28(35)36)22-13-29-23-10-9-20(12-21(22)23)30-27(34)18-5-2-1-3-6-18/h1-10,12-13,17,19,26,29H,11,14-16H2,(H,30,34)(H,35,36)
• InChIKey: GRHGSMGHAGADNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-benzamido-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-benzamido-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: 164278406
• PubChem CID: 42649023

CALCULATED PROPERTIES

• Acid pKa: 1.2246561
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.022469165
• LogD (pH = 7.4): -0.023450583
• Log P: -0.022483699
• Molar Refractivity: 139.2855 cm^3
• Polarizability: 52.648533 Å^3
• Polar Surface Area: 105.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds