3-(1-benzofuran-3-yl)-4-(6-hydroxy-1-methylindol-3-yl)pyrrole-2,5-dione

C21H14N2O4 — CID 16741476

IUPAC3-(1-benzofuran-3-yl)-4-(6-hydroxy-1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2ccc(O)cc21
InChIInChI=1S/C21H14N2O4/c1-23-9-14(12-7-6-11(24)8-16(12)23)18-19(21(26)22-20(18)25)15-10-27-17-5-3-2-4-13(15)17/h2-10,24H,1H3,(H,22,25,26)
InChIKeyKDHJXFSAMCTHGR-UHFFFAOYSA-N
MW358.35 g/mol
LogP3.20
Rot. Bonds2

About 3-(1-benzofuran-3-yl)-4-(6-hydroxy-1-methylindol-3-yl)pyrrole-2,5-dione

3-(1-benzofuran-3-yl)-4-(6-hydroxy-1-methylindol-3-yl)pyrrole-2,5-dione (PubChem CID 16741476) has the molecular formula C21H14N2O4 and a molecular weight of 358.35 g/mol. Its IUPAC name is 3-(1-benzofuran-3-yl)-4-(6-hydroxy-1-methylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-benzofuran-3-yl)-4-(6-hydroxy-1-methylindol-3-yl)pyrrole-2,5-dione
PubChem CID16741476
Molecular FormulaC21H14N2O4
Molecular Weight358.35 g/mol
Exact Mass358.10
IUPAC Name3-(1-benzofuran-3-yl)-4-(6-hydroxy-1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2ccc(O)cc21
InChIInChI=1S/C21H14N2O4/c1-23-9-14(12-7-6-11(24)8-16(12)23)18-19(21(26)22-20(18)25)15-10-27-17-5-3-2-4-13(15)17/h2-10,24H,1H3,(H,22,25,26)
InChIKeyKDHJXFSAMCTHGR-UHFFFAOYSA-N
XLogP3.20
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 53.20
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-(1-benzofuran-3-yl)-4-(6-hydroxy-1-methylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(1-benzofuran-3-yl)-4-(6-hydroxy-1-methylindol-3-yl)pyrrole-2,5-dione (CID 16741476) is 3-(1-benzofuran-3-yl)-4-(6-hydroxy-1-methylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-benzofuran-3-yl)-4-(6-hydroxy-1-methylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1-benzofuran-3-yl)-4-(6-hydroxy-1-methylindol-3-yl)pyrrole-2,5-dione is Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2ccc(O)cc21.
What is the InChIKey of 3-(1-benzofuran-3-yl)-4-(6-hydroxy-1-methylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is KDHJXFSAMCTHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4/c1-23-9-14(12-7-6-11(24)8-16(12)23)18-19(21(26)22-20(18)25)15-10-27-17-5-3-2-4-13(15)17/h2-10,24H,1H3,(H,22,25,26).
What are the key properties of 3-(1-benzofuran-3-yl)-4-(6-hydroxy-1-methylindol-3-yl)pyrrole-2,5-dione?
3-(1-benzofuran-3-yl)-4-(6-hydroxy-1-methylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 358.35 g/mol, XLogP of 3.20, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-3-yl)-4-(6-hydroxy-1-methylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 16741476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).