3-(5-fluoro-6-iodo-1-methylindol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)pyrrole-2,5-dione

C22H14FIN2O4 — CID 24825779

IUPAC3-(5-fluoro-6-iodo-1-methylindol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)pyrrole-2,5-dione
SMILESCOc1cccc2c(C3=C(c4cn(C)c5cc(I)c(F)cc45)C(=O)NC3=O)coc12
InChIInChI=1S/C22H14FIN2O4/c1-26-8-12(11-6-14(23)15(24)7-16(11)26)18-19(22(28)25-21(18)27)13-9-30-20-10(13)4-3-5-17(20)29-2/h3-9H,1-2H3,(H,25,27,28)
InChIKeyJBKILIGSDAQHSL-UHFFFAOYSA-N
MW516.27 g/mol
LogP4.24
Rot. Bonds3

About 3-(5-fluoro-6-iodo-1-methylindol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)pyrrole-2,5-dione

3-(5-fluoro-6-iodo-1-methylindol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)pyrrole-2,5-dione (PubChem CID 24825779) has the molecular formula C22H14FIN2O4 and a molecular weight of 516.27 g/mol. Its IUPAC name is 3-(5-fluoro-6-iodo-1-methylindol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-fluoro-6-iodo-1-methylindol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)pyrrole-2,5-dione
PubChem CID24825779
Molecular FormulaC22H14FIN2O4
Molecular Weight516.27 g/mol
Exact Mass516.00
IUPAC Name3-(5-fluoro-6-iodo-1-methylindol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)pyrrole-2,5-dione
SMILESCOc1cccc2c(C3=C(c4cn(C)c5cc(I)c(F)cc45)C(=O)NC3=O)coc12
InChIInChI=1S/C22H14FIN2O4/c1-26-8-12(11-6-14(23)15(24)7-16(11)26)18-19(22(28)25-21(18)27)13-9-30-20-10(13)4-3-5-17(20)29-2/h3-9H,1-2H3,(H,25,27,28)
InChIKeyJBKILIGSDAQHSL-UHFFFAOYSA-N
XLogP4.24
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.27
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-6-iodo-1-methylindol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(5-fluoro-6-iodo-1-methylindol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)pyrrole-2,5-dione (CID 24825779) is 3-(5-fluoro-6-iodo-1-methylindol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-fluoro-6-iodo-1-methylindol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5-fluoro-6-iodo-1-methylindol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)pyrrole-2,5-dione is COc1cccc2c(C3=C(c4cn(C)c5cc(I)c(F)cc45)C(=O)NC3=O)coc12.
What is the InChIKey of 3-(5-fluoro-6-iodo-1-methylindol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)pyrrole-2,5-dione?
The InChIKey is JBKILIGSDAQHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FIN2O4/c1-26-8-12(11-6-14(23)15(24)7-16(11)26)18-19(22(28)25-21(18)27)13-9-30-20-10(13)4-3-5-17(20)29-2/h3-9H,1-2H3,(H,25,27,28).
What are the key properties of 3-(5-fluoro-6-iodo-1-methylindol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)pyrrole-2,5-dione?
3-(5-fluoro-6-iodo-1-methylindol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)pyrrole-2,5-dione has a molecular weight of 516.27 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-6-iodo-1-methylindol-3-yl)-4-(7-methoxy-1-benzofuran-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 24825779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).