methyl 5-methyl-3-{2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanamido}-1H-indole-2-carboxylate

• ChemBase ID: 189011
• Molecular Formular: C25H28N4O4
• Molecular Mass: 448.51422
• Monoisotopic Mass: 448.2110554
• SMILES: c1(c(c2c([nH]1)ccc(c2)C)NC(=O)C(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)C)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1NC(=O)C(N1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)C)cc(cc2)C
• InChI: InChI=1S/C25H28N4O4/c1-14-7-8-19-18(9-14)22(23(26-19)25(32)33-3)27-24(31)15(2)28-11-16-10-17(13-28)20-5-4-6-21(30)29(20)12-16/h4-9,15-17,26H,10-13H2,1-3H3,(H,27,31)/t15?,16?,17-/m0/s1
• InChIKey: DKARJKOEVWXOJB-JCYILVPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methyl-3-{2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propanamido}-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 5-methyl-3-{2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propanamido}-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 164244921
• PubChem CID: 16397234

CALCULATED PROPERTIES

• Acid pKa: 10.735669
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.934795
• LogD (pH = 7.4): 2.4983742
• Log P: 2.7699053
• Molar Refractivity: 129.1093 cm^3
• Polarizability: 48.77367 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds