2-[6-(2-methylpropanamido)-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: 222843
• Molecular Formular: C25H28N4O4
• Molecular Mass: 448.51422
• Monoisotopic Mass: 448.2110554
• SMILES: c1(C(N2C[C@@H]3c4n(c(=O)ccc4)C[C@H](C2)C3)C(=O)O)c[nH]c2c1ccc(NC(=O)C(C)C)c2
• Canonical SMILES: CC(C(=O)Nc1ccc2c(c1)[nH]cc2C(N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)C(=O)O)C
• InChI: InChI=1S/C25H28N4O4/c1-14(2)24(31)27-17-6-7-18-19(10-26-20(18)9-17)23(25(32)33)28-11-15-8-16(13-28)21-4-3-5-22(30)29(21)12-15/h3-7,9-10,14-16,23,26H,8,11-13H2,1-2H3,(H,27,31)(H,32,33)
• InChIKey: JYPBLKIHIMJNOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(2-methylpropanamido)-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-(2-methylpropanamido)-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: 164278753
• PubChem CID: 45490516

CALCULATED PROPERTIES

• Acid pKa: 1.3230613
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.63312185
• LogD (pH = 7.4): -0.63385725
• Log P: -0.6331264
• Molar Refractivity: 127.8164 cm^3
• Polarizability: 48.604904 Å^3
• Polar Surface Area: 105.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds