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: 189093
• Molecular Formular: C24H26N4O4
• Molecular Mass: 434.48764
• Monoisotopic Mass: 434.19540533
• SMILES: c1(c(NC(=O)C(N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)C)c2c([nH]1)cccc2)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)cccc2
• InChI: InChI=1S/C24H26N4O4/c1-14(27-11-15-10-16(13-27)19-8-5-9-20(29)28(19)12-15)23(30)26-21-17-6-3-4-7-18(17)25-22(21)24(31)32-2/h3-9,14-16,25H,10-13H2,1-2H3,(H,26,30)/t14?,15?,16-/m0/s1
• InChIKey: PSWBNFCDLVFUFQ-GPANFISMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 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: 164245003
• PubChem CID: 16397249

CALCULATED PROPERTIES

• Acid pKa: 10.548392
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.43623713
• LogD (pH = 7.4): 1.9919088
• Log P: 2.2564838
• Molar Refractivity: 124.0681 cm^3
• Polarizability: 47.01114 Å^3
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds