[8-[[1-ethyl-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carbonyl]amino]octanoylamino] acetate

C28H35FN4O5 — CID 173046404

About [8-[[1-ethyl-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carbonyl]amino]octanoylamino] acetate

[8-[[1-ethyl-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carbonyl]amino]octanoylamino] acetate (PubChem CID 173046404) has the molecular formula C28H35FN4O5 and a molecular weight of 526.61 g/mol. Its IUPAC name is [8-[[1-ethyl-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carbonyl]amino]octanoylamino] acetate.

Molecular Properties

• Compound Name: [8-[[1-ethyl-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carbonyl]amino]octanoylamino] acetate
• PubChem CID: 173046404
• Molecular Formula: C28H35FN4O5
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.26
• IUPAC Name: [8-[[1-ethyl-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carbonyl]amino]octanoylamino] acetate
• SMILES: CCn1c(C)c(C(=O)NCCCCCCCC(=O)NOC(C)=O)c(C)c1C=C1C(=O)Nc2ccc(F)cc21
• InChI: InChI=1S/C28H35FN4O5/c1-5-33-18(3)26(28(37)30-14-10-8-6-7-9-11-25(35)32-38-19(4)34)17(2)24(33)16-22-21-15-20(29)12-13-23(21)31-27(22)36/h12-13,15-16H,5-11,14H2,1-4H3,(H,30,37)(H,31,36)(H,32,35)
• InChIKey: JSRQTJVDDOMJEO-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 118.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [8-[[1-ethyl-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carbonyl]amino]octanoylamino] acetate?

The IUPAC name of [8-[[1-ethyl-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carbonyl]amino]octanoylamino] acetate (CID 173046404) is [8-[[1-ethyl-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carbonyl]amino]octanoylamino] acetate.

What is the SMILES notation for [8-[[1-ethyl-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carbonyl]amino]octanoylamino] acetate?

The canonical SMILES for [8-[[1-ethyl-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carbonyl]amino]octanoylamino] acetate is CCn1c(C)c(C(=O)NCCCCCCCC(=O)NOC(C)=O)c(C)c1C=C1C(=O)Nc2ccc(F)cc21.

What is the InChIKey of [8-[[1-ethyl-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carbonyl]amino]octanoylamino] acetate?

The InChIKey is JSRQTJVDDOMJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O5/c1-5-33-18(3)26(28(37)30-14-10-8-6-7-9-11-25(35)32-38-19(4)34)17(2)24(33)16-22-21-15-20(29)12-13-23(21)31-27(22)36/h12-13,15-16H,5-11,14H2,1-4H3,(H,30,37)(H,31,36)(H,32,35).

What are the key properties of [8-[[1-ethyl-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carbonyl]amino]octanoylamino] acetate?

[8-[[1-ethyl-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carbonyl]amino]octanoylamino] acetate has a molecular weight of 526.61 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[1-ethyl-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethylpyrrole-3-carbonyl]amino]octanoylamino] acetate is sourced from PubChem (CID 173046404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).