ethyl 2,3,7-tribromo-4-hydroxy-1-[(3-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate

C18H15Br3N2O4 — CID 86617376

About ethyl 2,3,7-tribromo-4-hydroxy-1-[(3-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate

ethyl 2,3,7-tribromo-4-hydroxy-1-[(3-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate (PubChem CID 86617376) has the molecular formula C18H15Br3N2O4 and a molecular weight of 563.04 g/mol. Its IUPAC name is ethyl 2,3,7-tribromo-4-hydroxy-1-[(3-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2,3,7-tribromo-4-hydroxy-1-[(3-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate
• PubChem CID: 86617376
• Molecular Formula: C18H15Br3N2O4
• Molecular Weight: 563.04 g/mol
• Exact Mass: 559.86
• IUPAC Name: ethyl 2,3,7-tribromo-4-hydroxy-1-[(3-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate
• SMILES: CCOC(=O)c1nc(Br)c2c(c1O)c(Br)c(Br)n2Cc1cccc(OC)c1
• InChI: InChI=1S/C18H15Br3N2O4/c1-3-27-18(25)13-15(24)11-12(19)17(21)23(14(11)16(20)22-13)8-9-5-4-6-10(7-9)26-2/h4-7,24H,3,8H2,1-2H3
• InChIKey: ONZFLXOHEASXIV-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.04
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3,7-tribromo-4-hydroxy-1-[(3-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate?

The IUPAC name of ethyl 2,3,7-tribromo-4-hydroxy-1-[(3-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate (CID 86617376) is ethyl 2,3,7-tribromo-4-hydroxy-1-[(3-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate.

What is the SMILES notation for ethyl 2,3,7-tribromo-4-hydroxy-1-[(3-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate?

The canonical SMILES for ethyl 2,3,7-tribromo-4-hydroxy-1-[(3-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate is CCOC(=O)c1nc(Br)c2c(c1O)c(Br)c(Br)n2Cc1cccc(OC)c1.

What is the InChIKey of ethyl 2,3,7-tribromo-4-hydroxy-1-[(3-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate?

The InChIKey is ONZFLXOHEASXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Br3N2O4/c1-3-27-18(25)13-15(24)11-12(19)17(21)23(14(11)16(20)22-13)8-9-5-4-6-10(7-9)26-2/h4-7,24H,3,8H2,1-2H3.

What are the key properties of ethyl 2,3,7-tribromo-4-hydroxy-1-[(3-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate?

ethyl 2,3,7-tribromo-4-hydroxy-1-[(3-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate has a molecular weight of 563.04 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2,3,7-tribromo-4-hydroxy-1-[(3-methoxyphenyl)methyl]pyrrolo[2,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 86617376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).