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

C22H15IN2O4 — CID 24991915

IUPAC3-(1-benzofuran-3-yl)-4-(6-iodo-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCOc1cc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c2cc1I
InChIInChI=1S/C22H15IN2O4/c1-25-9-13(12-7-18(28-2)15(23)8-16(12)25)19-20(22(27)24-21(19)26)14-10-29-17-6-4-3-5-11(14)17/h3-10H,1-2H3,(H,24,26,27)
InChIKeyKXVDTKITYDKKPD-UHFFFAOYSA-N
MW498.28 g/mol
LogP4.10
Rot. Bonds3

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

3-(1-benzofuran-3-yl)-4-(6-iodo-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione (PubChem CID 24991915) has the molecular formula C22H15IN2O4 and a molecular weight of 498.28 g/mol. Its IUPAC name is 3-(1-benzofuran-3-yl)-4-(6-iodo-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-benzofuran-3-yl)-4-(6-iodo-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione
PubChem CID24991915
Molecular FormulaC22H15IN2O4
Molecular Weight498.28 g/mol
Exact Mass498.01
IUPAC Name3-(1-benzofuran-3-yl)-4-(6-iodo-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione
SMILESCOc1cc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c2cc1I
InChIInChI=1S/C22H15IN2O4/c1-25-9-13(12-7-18(28-2)15(23)8-16(12)25)19-20(22(27)24-21(19)26)14-10-29-17-6-4-3-5-11(14)17/h3-10H,1-2H3,(H,24,26,27)
InChIKeyKXVDTKITYDKKPD-UHFFFAOYSA-N
XLogP4.10
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.28
LogP ≤ 54.10
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-(1-benzofuran-3-yl)-4-(6-iodo-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-(1-benzofuran-3-yl)-4-(6-iodo-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione (CID 24991915) is 3-(1-benzofuran-3-yl)-4-(6-iodo-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-benzofuran-3-yl)-4-(6-iodo-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-(1-benzofuran-3-yl)-4-(6-iodo-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione is COc1cc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c2cc1I.
What is the InChIKey of 3-(1-benzofuran-3-yl)-4-(6-iodo-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione?
The InChIKey is KXVDTKITYDKKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15IN2O4/c1-25-9-13(12-7-18(28-2)15(23)8-16(12)25)19-20(22(27)24-21(19)26)14-10-29-17-6-4-3-5-11(14)17/h3-10H,1-2H3,(H,24,26,27).
What are the key properties of 3-(1-benzofuran-3-yl)-4-(6-iodo-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione?
3-(1-benzofuran-3-yl)-4-(6-iodo-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione has a molecular weight of 498.28 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-3-yl)-4-(6-iodo-5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 24991915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).