methyl 9-[[5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]nonanoate

C26H32FN5O4 — CID 136624665

About methyl 9-[[5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]nonanoate

methyl 9-[[5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]nonanoate (PubChem CID 136624665) has the molecular formula C26H32FN5O4 and a molecular weight of 497.57 g/mol. Its IUPAC name is methyl 9-[[5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]nonanoate.

Molecular Properties

• Compound Name: methyl 9-[[5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]nonanoate
• PubChem CID: 136624665
• Molecular Formula: C26H32FN5O4
• Molecular Weight: 497.57 g/mol
• Exact Mass: 497.24
• IUPAC Name: methyl 9-[[5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]nonanoate
• SMILES: COC(=O)CCCCCCCCNC(=O)c1c(C)[nH]c(/C=N/N=C2\C(=O)Nc3ccc(F)cc32)c1C
• InChI: InChI=1S/C26H32FN5O4/c1-16-21(15-29-32-24-19-14-18(27)11-12-20(19)31-26(24)35)30-17(2)23(16)25(34)28-13-9-7-5-4-6-8-10-22(33)36-3/h11-12,14-15,30H,4-10,13H2,1-3H3,(H,28,34)(H,31,32,35)/b29-15+
• InChIKey: QXSADIULPZWVBN-WKULSOCRSA-N
• XLogP: 4.18
• TPSA: 125.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.57
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 methyl 9-[[5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]nonanoate?

The IUPAC name of methyl 9-[[5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]nonanoate (CID 136624665) is methyl 9-[[5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]nonanoate.

What is the SMILES notation for methyl 9-[[5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]nonanoate?

The canonical SMILES for methyl 9-[[5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]nonanoate is COC(=O)CCCCCCCCNC(=O)c1c(C)[nH]c(/C=N/N=C2\C(=O)Nc3ccc(F)cc32)c1C.

What is the InChIKey of methyl 9-[[5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]nonanoate?

The InChIKey is QXSADIULPZWVBN-WKULSOCRSA-N. The full InChI is InChI=1S/C26H32FN5O4/c1-16-21(15-29-32-24-19-14-18(27)11-12-20(19)31-26(24)35)30-17(2)23(16)25(34)28-13-9-7-5-4-6-8-10-22(33)36-3/h11-12,14-15,30H,4-10,13H2,1-3H3,(H,28,34)(H,31,32,35)/b29-15+.

What are the key properties of methyl 9-[[5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]nonanoate?

methyl 9-[[5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]nonanoate has a molecular weight of 497.57 g/mol, XLogP of 4.18, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[[5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]nonanoate is sourced from PubChem (CID 136624665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).