N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-1-benzofuran-2-carboxamide

C25H18FN3O2 — CID 126241100

About N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-1-benzofuran-2-carboxamide

N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 126241100) has the molecular formula C25H18FN3O2 and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 126241100
• Molecular Formula: C25H18FN3O2
• Molecular Weight: 411.44 g/mol
• Exact Mass: 411.14
• IUPAC Name: N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: O=C(N/N=C\c1ccc2c(ccn2Cc2cccc(F)c2)c1)c1cc2ccccc2o1
• InChI: InChI=1S/C25H18FN3O2/c26-21-6-3-4-18(13-21)16-29-11-10-19-12-17(8-9-22(19)29)15-27-28-25(30)24-14-20-5-1-2-7-23(20)31-24/h1-15H,16H2,(H,28,30)/b27-15-
• InChIKey: ALQRTAQYBKLPKB-DICXZTSXSA-N
• XLogP: 5.34
• TPSA: 59.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.44
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-1-benzofuran-2-carboxamide (CID 126241100) is N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C\c1ccc2c(ccn2Cc2cccc(F)c2)c1)c1cc2ccccc2o1.

What is the InChIKey of N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-1-benzofuran-2-carboxamide?

The InChIKey is ALQRTAQYBKLPKB-DICXZTSXSA-N. The full InChI is InChI=1S/C25H18FN3O2/c26-21-6-3-4-18(13-21)16-29-11-10-19-12-17(8-9-22(19)29)15-27-28-25(30)24-14-20-5-1-2-7-23(20)31-24/h1-15H,16H2,(H,28,30)/b27-15-.

What are the key properties of N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-1-benzofuran-2-carboxamide?

N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 411.44 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 126241100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).