3-(6-chloro-5-fluoro-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione

C22H14ClFN2O4 — CID 44582684

IUPAC3-(6-chloro-5-fluoro-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21
InChIInChI=1S/C22H14ClFN2O4/c1-26-7-13(12-5-16(24)15(23)6-17(12)26)19-20(22(29)25-21(19)28)14-9-30-18-4-10(8-27)2-3-11(14)18/h2-7,9,27H,8H2,1H3,(H,25,28,29)
InChIKeyNZVVXITYPLCRRD-UHFFFAOYSA-N
MW424.82 g/mol
LogP3.78
Rot. Bonds3

About 3-(6-chloro-5-fluoro-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione

3-(6-chloro-5-fluoro-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione (PubChem CID 44582684) has the molecular formula C22H14ClFN2O4 and a molecular weight of 424.82 g/mol. Its IUPAC name is 3-(6-chloro-5-fluoro-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(6-chloro-5-fluoro-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione
PubChem CID44582684
Molecular FormulaC22H14ClFN2O4
Molecular Weight424.82 g/mol
Exact Mass424.06
IUPAC Name3-(6-chloro-5-fluoro-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21
InChIInChI=1S/C22H14ClFN2O4/c1-26-7-13(12-5-16(24)15(23)6-17(12)26)19-20(22(29)25-21(19)28)14-9-30-18-4-10(8-27)2-3-11(14)18/h2-7,9,27H,8H2,1H3,(H,25,28,29)
InChIKeyNZVVXITYPLCRRD-UHFFFAOYSA-N
XLogP3.78
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.82
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-5-fluoro-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(6-chloro-5-fluoro-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione (CID 44582684) is 3-(6-chloro-5-fluoro-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(6-chloro-5-fluoro-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(6-chloro-5-fluoro-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione is Cn1cc(C2=C(c3coc4cc(CO)ccc34)C(=O)NC2=O)c2cc(F)c(Cl)cc21.
What is the InChIKey of 3-(6-chloro-5-fluoro-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione?
The InChIKey is NZVVXITYPLCRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN2O4/c1-26-7-13(12-5-16(24)15(23)6-17(12)26)19-20(22(29)25-21(19)28)14-9-30-18-4-10(8-27)2-3-11(14)18/h2-7,9,27H,8H2,1H3,(H,25,28,29).
What are the key properties of 3-(6-chloro-5-fluoro-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione?
3-(6-chloro-5-fluoro-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione has a molecular weight of 424.82 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-5-fluoro-1-methylindol-3-yl)-4-[6-(hydroxymethyl)-1-benzofuran-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 44582684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).