N-[(E)-[1-(2-phenoxyethyl)indol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide

C30H23N3O3 — CID 126225126

About N-[(E)-[1-(2-phenoxyethyl)indol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide

N-[(E)-[1-(2-phenoxyethyl)indol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide (PubChem CID 126225126) has the molecular formula C30H23N3O3 and a molecular weight of 473.53 g/mol. Its IUPAC name is N-[(E)-[1-(2-phenoxyethyl)indol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(E)-[1-(2-phenoxyethyl)indol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
• PubChem CID: 126225126
• Molecular Formula: C30H23N3O3
• Molecular Weight: 473.53 g/mol
• Exact Mass: 473.17
• IUPAC Name: N-[(E)-[1-(2-phenoxyethyl)indol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide
• SMILES: O=C(N/N=C/c1cn(CCOc2ccccc2)c2ccccc12)c1cc2c(ccc3ccccc32)o1
• InChI: InChI=1S/C30H23N3O3/c34-30(29-18-26-24-11-5-4-8-21(24)14-15-28(26)36-29)32-31-19-22-20-33(27-13-7-6-12-25(22)27)16-17-35-23-9-2-1-3-10-23/h1-15,18-20H,16-17H2,(H,32,34)/b31-19+
• InChIKey: YOGOGWAKLKRERY-ZCTHSVRISA-N
• XLogP: 6.38
• TPSA: 68.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.53
LogP ≤ 5	6.38
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 N-[(E)-[1-(2-phenoxyethyl)indol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?

The IUPAC name of N-[(E)-[1-(2-phenoxyethyl)indol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide (CID 126225126) is N-[(E)-[1-(2-phenoxyethyl)indol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide.

What is the SMILES notation for N-[(E)-[1-(2-phenoxyethyl)indol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?

The canonical SMILES for N-[(E)-[1-(2-phenoxyethyl)indol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide is O=C(N/N=C/c1cn(CCOc2ccccc2)c2ccccc12)c1cc2c(ccc3ccccc32)o1.

What is the InChIKey of N-[(E)-[1-(2-phenoxyethyl)indol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?

The InChIKey is YOGOGWAKLKRERY-ZCTHSVRISA-N. The full InChI is InChI=1S/C30H23N3O3/c34-30(29-18-26-24-11-5-4-8-21(24)14-15-28(26)36-29)32-31-19-22-20-33(27-13-7-6-12-25(22)27)16-17-35-23-9-2-1-3-10-23/h1-15,18-20H,16-17H2,(H,32,34)/b31-19+.

What are the key properties of N-[(E)-[1-(2-phenoxyethyl)indol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide?

N-[(E)-[1-(2-phenoxyethyl)indol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide has a molecular weight of 473.53 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[1-(2-phenoxyethyl)indol-3-yl]methylideneamino]benzo[e][1]benzofuran-2-carboxamide is sourced from PubChem (CID 126225126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).