3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-4-[2-(4-hydroxyoxan-4-yl)ethynyl]-1H-indol-2-one

C22H19FN2O4 — CID 54564021

IUPAC3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-4-[2-(4-hydroxyoxan-4-yl)ethynyl]-1H-indol-2-one
SMILESCC(=O)c1c[nH]c(C=C2C(=O)Nc3ccc(F)c(C#CC4(O)CCOCC4)c32)c1
InChIInChI=1S/C22H19FN2O4/c1-13(26)14-10-15(24-12-14)11-17-20-16(4-5-22(28)6-8-29-9-7-22)18(23)2-3-19(20)25-21(17)27/h2-3,10-12,24,28H,6-9H2,1H3,(H,25,27)
InChIKeyZSORIJBCWYMUOI-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.74
Rot. Bonds2

About 3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-4-[2-(4-hydroxyoxan-4-yl)ethynyl]-1H-indol-2-one

3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-4-[2-(4-hydroxyoxan-4-yl)ethynyl]-1H-indol-2-one (PubChem CID 54564021) has the molecular formula C22H19FN2O4 and a molecular weight of 394.40 g/mol. Its IUPAC name is 3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-4-[2-(4-hydroxyoxan-4-yl)ethynyl]-1H-indol-2-one.

Molecular Properties

Compound Name3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-4-[2-(4-hydroxyoxan-4-yl)ethynyl]-1H-indol-2-one
PubChem CID54564021
Molecular FormulaC22H19FN2O4
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC Name3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-4-[2-(4-hydroxyoxan-4-yl)ethynyl]-1H-indol-2-one
SMILESCC(=O)c1c[nH]c(C=C2C(=O)Nc3ccc(F)c(C#CC4(O)CCOCC4)c32)c1
InChIInChI=1S/C22H19FN2O4/c1-13(26)14-10-15(24-12-14)11-17-20-16(4-5-22(28)6-8-29-9-7-22)18(23)2-3-19(20)25-21(17)27/h2-3,10-12,24,28H,6-9H2,1H3,(H,25,27)
InChIKeyZSORIJBCWYMUOI-UHFFFAOYSA-N
XLogP2.74
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-4-[2-(4-hydroxyoxan-4-yl)ethynyl]-1H-indol-2-one?
The IUPAC name of 3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-4-[2-(4-hydroxyoxan-4-yl)ethynyl]-1H-indol-2-one (CID 54564021) is 3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-4-[2-(4-hydroxyoxan-4-yl)ethynyl]-1H-indol-2-one.
What is the SMILES notation for 3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-4-[2-(4-hydroxyoxan-4-yl)ethynyl]-1H-indol-2-one?
The canonical SMILES for 3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-4-[2-(4-hydroxyoxan-4-yl)ethynyl]-1H-indol-2-one is CC(=O)c1c[nH]c(C=C2C(=O)Nc3ccc(F)c(C#CC4(O)CCOCC4)c32)c1.
What is the InChIKey of 3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-4-[2-(4-hydroxyoxan-4-yl)ethynyl]-1H-indol-2-one?
The InChIKey is ZSORIJBCWYMUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4/c1-13(26)14-10-15(24-12-14)11-17-20-16(4-5-22(28)6-8-29-9-7-22)18(23)2-3-19(20)25-21(17)27/h2-3,10-12,24,28H,6-9H2,1H3,(H,25,27).
What are the key properties of 3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-4-[2-(4-hydroxyoxan-4-yl)ethynyl]-1H-indol-2-one?
3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-4-[2-(4-hydroxyoxan-4-yl)ethynyl]-1H-indol-2-one has a molecular weight of 394.40 g/mol, XLogP of 2.74, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetyl-1H-pyrrol-2-yl)methylidene]-5-fluoro-4-[2-(4-hydroxyoxan-4-yl)ethynyl]-1H-indol-2-one is sourced from PubChem (CID 54564021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).