[(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(furan-2-yl)carbonimidoyl]phenyl]-5-methoxyindol-3-yl]heptylideneamino] acetate

C31H33N3O6 — CID 145280248

About [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(furan-2-yl)carbonimidoyl]phenyl]-5-methoxyindol-3-yl]heptylideneamino] acetate

[(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(furan-2-yl)carbonimidoyl]phenyl]-5-methoxyindol-3-yl]heptylideneamino] acetate (PubChem CID 145280248) has the molecular formula C31H33N3O6 and a molecular weight of 543.62 g/mol. Its IUPAC name is [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(furan-2-yl)carbonimidoyl]phenyl]-5-methoxyindol-3-yl]heptylideneamino] acetate.

Molecular Properties

• Compound Name: [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(furan-2-yl)carbonimidoyl]phenyl]-5-methoxyindol-3-yl]heptylideneamino] acetate
• PubChem CID: 145280248
• Molecular Formula: C31H33N3O6
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.24
• IUPAC Name: [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(furan-2-yl)carbonimidoyl]phenyl]-5-methoxyindol-3-yl]heptylideneamino] acetate
• SMILES: CCCCCC/C(=N\OC(C)=O)c1cn(-c2ccc(/C(=N/OC(C)=O)c3ccco3)cc2)c2ccc(OC)cc12
• InChI: InChI=1S/C31H33N3O6/c1-5-6-7-8-10-28(32-39-21(2)35)27-20-34(29-17-16-25(37-4)19-26(27)29)24-14-12-23(13-15-24)31(33-40-22(3)36)30-11-9-18-38-30/h9,11-20H,5-8,10H2,1-4H3/b32-28+,33-31-
• InChIKey: FRQHJCSEVACSSQ-RBENZKPUSA-N
• XLogP: 6.79
• TPSA: 104.62 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(furan-2-yl)carbonimidoyl]phenyl]-5-methoxyindol-3-yl]heptylideneamino] acetate?

The IUPAC name of [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(furan-2-yl)carbonimidoyl]phenyl]-5-methoxyindol-3-yl]heptylideneamino] acetate (CID 145280248) is [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(furan-2-yl)carbonimidoyl]phenyl]-5-methoxyindol-3-yl]heptylideneamino] acetate.

What is the SMILES notation for [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(furan-2-yl)carbonimidoyl]phenyl]-5-methoxyindol-3-yl]heptylideneamino] acetate?

The canonical SMILES for [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(furan-2-yl)carbonimidoyl]phenyl]-5-methoxyindol-3-yl]heptylideneamino] acetate is CCCCCC/C(=N\OC(C)=O)c1cn(-c2ccc(/C(=N/OC(C)=O)c3ccco3)cc2)c2ccc(OC)cc12.

What is the InChIKey of [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(furan-2-yl)carbonimidoyl]phenyl]-5-methoxyindol-3-yl]heptylideneamino] acetate?

The InChIKey is FRQHJCSEVACSSQ-RBENZKPUSA-N. The full InChI is InChI=1S/C31H33N3O6/c1-5-6-7-8-10-28(32-39-21(2)35)27-20-34(29-17-16-25(37-4)19-26(27)29)24-14-12-23(13-15-24)31(33-40-22(3)36)30-11-9-18-38-30/h9,11-20H,5-8,10H2,1-4H3/b32-28+,33-31-.

What are the key properties of [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(furan-2-yl)carbonimidoyl]phenyl]-5-methoxyindol-3-yl]heptylideneamino] acetate?

[(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(furan-2-yl)carbonimidoyl]phenyl]-5-methoxyindol-3-yl]heptylideneamino] acetate has a molecular weight of 543.62 g/mol, XLogP of 6.79, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-(furan-2-yl)carbonimidoyl]phenyl]-5-methoxyindol-3-yl]heptylideneamino] acetate is sourced from PubChem (CID 145280248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).