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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 5327664
CID 5327664
CID 24825779
CID 24825779
CID 16741551
CID 16741551
CID 44582642
CID 44582642
CID 44582745
CID 44582745
CID 44582838
CID 44582838
CID 24991573
CID 24991573
CID 44582855
CID 44582855
CID 16741476
CID 16741476
CID 16741552
CID 16741552
CID 16741728
CID 16741728
CID 16741730
CID 16741730

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).