methyl (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate

C25H20N2O3 — CID 15704217

About methyl (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate

methyl (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate (PubChem CID 15704217) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is methyl (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate
• PubChem CID: 15704217
• Molecular Formula: C25H20N2O3
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.15
• IUPAC Name: methyl (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate
• SMILES: COC(=O)c1ccc2c(c1)/C(=C/Cn1ccc3cccnc31)c1ccccc1CO2
• InChI: InChI=1S/C25H20N2O3/c1-29-25(28)18-8-9-23-22(15-18)21(20-7-3-2-5-19(20)16-30-23)11-14-27-13-10-17-6-4-12-26-24(17)27/h2-13,15H,14,16H2,1H3/b21-11+
• InChIKey: RMEBLZNMTBJERM-SRZZPIQSSA-N
• XLogP: 4.85
• TPSA: 53.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate?

The IUPAC name of methyl (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate (CID 15704217) is methyl (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate.

What is the SMILES notation for methyl (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate?

The canonical SMILES for methyl (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate is COC(=O)c1ccc2c(c1)/C(=C/Cn1ccc3cccnc31)c1ccccc1CO2.

What is the InChIKey of methyl (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate?

The InChIKey is RMEBLZNMTBJERM-SRZZPIQSSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-29-25(28)18-8-9-23-22(15-18)21(20-7-3-2-5-19(20)16-30-23)11-14-27-13-10-17-6-4-12-26-24(17)27/h2-13,15H,14,16H2,1H3/b21-11+.

What are the key properties of methyl (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate?

methyl (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (11E)-11-(2-pyrrolo[2,3-b]pyridin-1-ylethylidene)-6H-benzo[c][1]benzoxepine-2-carboxylate is sourced from PubChem (CID 15704217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).