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

• ChemBase ID: 187182
• Molecular Formular: C25H28N4O5
• Molecular Mass: 464.51362
• Monoisotopic Mass: 464.20597002
• SMILES: c1(c(c2c([nH]1)ccc(c2)OC)NC(=O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1NC(=O)CN1C[C@H]3C[C@@H](C1)c1n(C3)c(=O)ccc1)cc(cc2)OC
• InChI: InChI=1S/C25H28N4O5/c1-3-34-25(32)24-23(18-10-17(33-2)7-8-19(18)26-24)27-21(30)14-28-11-15-9-16(13-28)20-5-4-6-22(31)29(20)12-15/h4-8,10,15-16,26H,3,9,11-14H2,1-2H3,(H,27,30)/t15-,16+/m0/s1
• InChIKey: DNCKYTOPUSDDTF-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243092
• PubChem CID: 1757362

CALCULATED PROPERTIES

• Acid pKa: 10.813817
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.31537625
• LogD (pH = 7.4): 1.7216353
• Log P: 1.8868563
• Molar Refractivity: 130.786 cm^3
• Polarizability: 49.535103 Å^3
• Polar Surface Area: 103.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds