[(E)-1-[1-[4-[(Z)-N-acetyloxy-C-pyrimidin-4-ylcarbonimidoyl]phenyl]indol-3-yl]heptylideneamino] acetate

C30H31N5O4 — CID 145280176

About [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-pyrimidin-4-ylcarbonimidoyl]phenyl]indol-3-yl]heptylideneamino] acetate

[(E)-1-[1-[4-[(Z)-N-acetyloxy-C-pyrimidin-4-ylcarbonimidoyl]phenyl]indol-3-yl]heptylideneamino] acetate (PubChem CID 145280176) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-pyrimidin-4-ylcarbonimidoyl]phenyl]indol-3-yl]heptylideneamino] acetate.

Molecular Properties

• Compound Name: [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-pyrimidin-4-ylcarbonimidoyl]phenyl]indol-3-yl]heptylideneamino] acetate
• PubChem CID: 145280176
• Molecular Formula: C30H31N5O4
• Molecular Weight: 525.61 g/mol
• Exact Mass: 525.24
• IUPAC Name: [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-pyrimidin-4-ylcarbonimidoyl]phenyl]indol-3-yl]heptylideneamino] acetate
• SMILES: CCCCCC/C(=N\OC(C)=O)c1cn(-c2ccc(/C(=N/OC(C)=O)c3ccncn3)cc2)c2ccccc12
• InChI: InChI=1S/C30H31N5O4/c1-4-5-6-7-11-27(33-38-21(2)36)26-19-35(29-12-9-8-10-25(26)29)24-15-13-23(14-16-24)30(34-39-22(3)37)28-17-18-31-20-32-28/h8-10,12-20H,4-7,11H2,1-3H3/b33-27+,34-30-
• InChIKey: RQXNNEKTLLOION-APWQAYHKSA-N
• XLogP: 5.97
• TPSA: 108.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.61
LogP ≤ 5	5.97
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-pyrimidin-4-ylcarbonimidoyl]phenyl]indol-3-yl]heptylideneamino] acetate?

The IUPAC name of [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-pyrimidin-4-ylcarbonimidoyl]phenyl]indol-3-yl]heptylideneamino] acetate (CID 145280176) is [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-pyrimidin-4-ylcarbonimidoyl]phenyl]indol-3-yl]heptylideneamino] acetate.

What is the SMILES notation for [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-pyrimidin-4-ylcarbonimidoyl]phenyl]indol-3-yl]heptylideneamino] acetate?

The canonical SMILES for [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-pyrimidin-4-ylcarbonimidoyl]phenyl]indol-3-yl]heptylideneamino] acetate is CCCCCC/C(=N\OC(C)=O)c1cn(-c2ccc(/C(=N/OC(C)=O)c3ccncn3)cc2)c2ccccc12.

What is the InChIKey of [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-pyrimidin-4-ylcarbonimidoyl]phenyl]indol-3-yl]heptylideneamino] acetate?

The InChIKey is RQXNNEKTLLOION-APWQAYHKSA-N. The full InChI is InChI=1S/C30H31N5O4/c1-4-5-6-7-11-27(33-38-21(2)36)26-19-35(29-12-9-8-10-25(26)29)24-15-13-23(14-16-24)30(34-39-22(3)37)28-17-18-31-20-32-28/h8-10,12-20H,4-7,11H2,1-3H3/b33-27+,34-30-.

What are the key properties of [(E)-1-[1-[4-[(Z)-N-acetyloxy-C-pyrimidin-4-ylcarbonimidoyl]phenyl]indol-3-yl]heptylideneamino] acetate?

[(E)-1-[1-[4-[(Z)-N-acetyloxy-C-pyrimidin-4-ylcarbonimidoyl]phenyl]indol-3-yl]heptylideneamino] acetate has a molecular weight of 525.61 g/mol, XLogP of 5.97, 11 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-pyrimidin-4-ylcarbonimidoyl]phenyl]indol-3-yl]heptylideneamino] acetate is sourced from PubChem (CID 145280176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).