5,7-dibromo-N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide

C20H12Br2N4O2 — CID 21376065

About 5,7-dibromo-N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide

5,7-dibromo-N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21376065) has the molecular formula C20H12Br2N4O2 and a molecular weight of 500.15 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5,7-dibromo-N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 21376065
• Molecular Formula: C20H12Br2N4O2
• Molecular Weight: 500.15 g/mol
• Exact Mass: 497.93
• IUPAC Name: 5,7-dibromo-N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: N#CCn1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)c2ccccc21
• InChI: InChI=1S/C20H12Br2N4O2/c21-14-7-12-8-18(28-19(12)16(22)9-14)20(27)25-24-10-13-11-26(6-5-23)17-4-2-1-3-15(13)17/h1-4,7-11H,6H2,(H,25,27)/b24-10-
• InChIKey: ALYKPQHPFGKLML-VROXFSQNSA-N
• XLogP: 5.20
• TPSA: 83.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.15
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of 5,7-dibromo-N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide (CID 21376065) is 5,7-dibromo-N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5,7-dibromo-N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5,7-dibromo-N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide is N#CCn1cc(/C=N\NC(=O)c2cc3cc(Br)cc(Br)c3o2)c2ccccc21.

What is the InChIKey of 5,7-dibromo-N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?

The InChIKey is ALYKPQHPFGKLML-VROXFSQNSA-N. The full InChI is InChI=1S/C20H12Br2N4O2/c21-14-7-12-8-18(28-19(12)16(22)9-14)20(27)25-24-10-13-11-26(6-5-23)17-4-2-1-3-15(13)17/h1-4,7-11H,6H2,(H,25,27)/b24-10-.

What are the key properties of 5,7-dibromo-N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide?

5,7-dibromo-N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 500.15 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dibromo-N-[(Z)-[1-(cyanomethyl)indol-3-yl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21376065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).