[8-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methylamino]octanoylamino] acetate

C26H33FN4O4 — CID 24999521

IUPAC[8-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methylamino]octanoylamino] acetate
SMILESCC(=O)ONC(=O)CCCCCCCNCc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIInChI=1S/C26H33FN4O4/c1-16-22(15-28-12-8-6-4-5-7-9-25(33)31-35-18(3)32)17(2)29-24(16)14-21-20-13-19(27)10-11-23(20)30-26(21)34/h10-11,13-14,28-29H,4-9,12,15H2,1-3H3,(H,30,34)(H,31,33)/b21-14-
InChIKeyIAAKMJADTILXCO-STZFKDTASA-N
MW484.57 g/mol
LogP4.29
Rot. Bonds11

About [8-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methylamino]octanoylamino] acetate

[8-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methylamino]octanoylamino] acetate (PubChem CID 24999521) has the molecular formula C26H33FN4O4 and a molecular weight of 484.57 g/mol. Its IUPAC name is [8-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methylamino]octanoylamino] acetate.

Molecular Properties

Compound Name[8-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methylamino]octanoylamino] acetate
PubChem CID24999521
Molecular FormulaC26H33FN4O4
Molecular Weight484.57 g/mol
Exact Mass484.25
IUPAC Name[8-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methylamino]octanoylamino] acetate
SMILESCC(=O)ONC(=O)CCCCCCCNCc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C
InChIInChI=1S/C26H33FN4O4/c1-16-22(15-28-12-8-6-4-5-7-9-25(33)31-35-18(3)32)17(2)29-24(16)14-21-20-13-19(27)10-11-23(20)30-26(21)34/h10-11,13-14,28-29H,4-9,12,15H2,1-3H3,(H,30,34)(H,31,33)/b21-14-
InChIKeyIAAKMJADTILXCO-STZFKDTASA-N
XLogP4.29
TPSA112.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.57
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of [8-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methylamino]octanoylamino] acetate?
The IUPAC name of [8-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methylamino]octanoylamino] acetate (CID 24999521) is [8-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methylamino]octanoylamino] acetate.
What is the SMILES notation for [8-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methylamino]octanoylamino] acetate?
The canonical SMILES for [8-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methylamino]octanoylamino] acetate is CC(=O)ONC(=O)CCCCCCCNCc1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C.
What is the InChIKey of [8-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methylamino]octanoylamino] acetate?
The InChIKey is IAAKMJADTILXCO-STZFKDTASA-N. The full InChI is InChI=1S/C26H33FN4O4/c1-16-22(15-28-12-8-6-4-5-7-9-25(33)31-35-18(3)32)17(2)29-24(16)14-21-20-13-19(27)10-11-23(20)30-26(21)34/h10-11,13-14,28-29H,4-9,12,15H2,1-3H3,(H,30,34)(H,31,33)/b21-14-.
What are the key properties of [8-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methylamino]octanoylamino] acetate?
[8-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methylamino]octanoylamino] acetate has a molecular weight of 484.57 g/mol, XLogP of 4.29, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl]methylamino]octanoylamino] acetate is sourced from PubChem (CID 24999521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).