N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-(4-phenylphenoxy)acetamide

C30H24FN3O2 — CID 126234003

About N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-(4-phenylphenoxy)acetamide

N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-(4-phenylphenoxy)acetamide (PubChem CID 126234003) has the molecular formula C30H24FN3O2 and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-(4-phenylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-(4-phenylphenoxy)acetamide
• PubChem CID: 126234003
• Molecular Formula: C30H24FN3O2
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.19
• IUPAC Name: N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-(4-phenylphenoxy)acetamide
• SMILES: O=C(COc1ccc(-c2ccccc2)cc1)N/N=C\c1ccc2c(ccn2Cc2cccc(F)c2)c1
• InChI: InChI=1S/C30H24FN3O2/c31-27-8-4-5-23(18-27)20-34-16-15-26-17-22(9-14-29(26)34)19-32-33-30(35)21-36-28-12-10-25(11-13-28)24-6-2-1-3-7-24/h1-19H,20-21H2,(H,33,35)/b32-19-
• InChIKey: RGNJGBGBSVKMTO-MZFJOGFUSA-N
• XLogP: 6.02
• TPSA: 55.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	6.02
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]-2-(4-phenylphenoxy)acetamide?

The IUPAC name of N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-(4-phenylphenoxy)acetamide (CID 126234003) is N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-(4-phenylphenoxy)acetamide.

What is the SMILES notation for N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-(4-phenylphenoxy)acetamide?

The canonical SMILES for N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-(4-phenylphenoxy)acetamide is O=C(COc1ccc(-c2ccccc2)cc1)N/N=C\c1ccc2c(ccn2Cc2cccc(F)c2)c1.

What is the InChIKey of N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-(4-phenylphenoxy)acetamide?

The InChIKey is RGNJGBGBSVKMTO-MZFJOGFUSA-N. The full InChI is InChI=1S/C30H24FN3O2/c31-27-8-4-5-23(18-27)20-34-16-15-26-17-22(9-14-29(26)34)19-32-33-30(35)21-36-28-12-10-25(11-13-28)24-6-2-1-3-7-24/h1-19H,20-21H2,(H,33,35)/b32-19-.

What are the key properties of N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-(4-phenylphenoxy)acetamide?

N-[(Z)-[1-[(3-fluorophenyl)methyl]indol-5-yl]methylideneamino]-2-(4-phenylphenoxy)acetamide has a molecular weight of 477.54 g/mol, XLogP of 6.02, 8 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]-2-(4-phenylphenoxy)acetamide is sourced from PubChem (CID 126234003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).