ethyl 5-methoxy-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: 189365
• Molecular Formular: C26H30N4O5
• Molecular Mass: 478.5402
• Monoisotopic Mass: 478.22162008
• SMILES: c1(c(c2c([nH]1)ccc(c2)OC)NC(=O)C(N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)C(N1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)C)cc(cc2)OC
• InChI: InChI=1S/C26H30N4O5/c1-4-35-26(33)24-23(19-11-18(34-3)8-9-20(19)27-24)28-25(32)15(2)29-12-16-10-17(14-29)21-6-5-7-22(31)30(21)13-16/h5-9,11,15-17,27H,4,10,12-14H2,1-3H3,(H,28,32)/t15?,16?,17-/m0/s1
• InChIKey: PSMKLWAWNWTCCN-JCYILVPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methoxy-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: ethyl 5-methoxy-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: 164245275
• PubChem CID: 16397308

CALCULATED PROPERTIES

• Acid pKa: 10.785786
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.64648074
• LogD (pH = 7.4): 2.1964326
• Log P: 2.4556205
• Molar Refractivity: 135.2799 cm^3
• Polarizability: 51.374313 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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