N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-naphthalen-1-ylacetamide

C28H22FN3O — CID 126251507

About N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-naphthalen-1-ylacetamide

N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-naphthalen-1-ylacetamide (PubChem CID 126251507) has the molecular formula C28H22FN3O and a molecular weight of 435.50 g/mol. Its IUPAC name is N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-naphthalen-1-ylacetamide
• PubChem CID: 126251507
• Molecular Formula: C28H22FN3O
• Molecular Weight: 435.50 g/mol
• Exact Mass: 435.17
• IUPAC Name: N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-naphthalen-1-ylacetamide
• SMILES: O=C(Cc1cccc2ccccc12)N/N=C/c1ccc2c(ccn2Cc2cccc(F)c2)c1
• InChI: InChI=1S/C28H22FN3O/c29-25-9-3-5-21(16-25)19-32-14-13-24-15-20(11-12-27(24)32)18-30-31-28(33)17-23-8-4-7-22-6-1-2-10-26(22)23/h1-16,18H,17,19H2,(H,31,33)/b30-18+
• InChIKey: QXUHFLZWTAYDLO-UXHLAJHPSA-N
• XLogP: 5.67
• TPSA: 46.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.50
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-naphthalen-1-ylacetamide?

The IUPAC name of N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-naphthalen-1-ylacetamide (CID 126251507) is N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-naphthalen-1-ylacetamide.

What is the SMILES notation for N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-naphthalen-1-ylacetamide?

The canonical SMILES for N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-naphthalen-1-ylacetamide is O=C(Cc1cccc2ccccc12)N/N=C/c1ccc2c(ccn2Cc2cccc(F)c2)c1.

What is the InChIKey of N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-naphthalen-1-ylacetamide?

The InChIKey is QXUHFLZWTAYDLO-UXHLAJHPSA-N. The full InChI is InChI=1S/C28H22FN3O/c29-25-9-3-5-21(16-25)19-32-14-13-24-15-20(11-12-27(24)32)18-30-31-28(33)17-23-8-4-7-22-6-1-2-10-26(22)23/h1-16,18H,17,19H2,(H,31,33)/b30-18+.

What are the key properties of N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-naphthalen-1-ylacetamide?

N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-naphthalen-1-ylacetamide has a molecular weight of 435.50 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 126251507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).