3-(1-benzofuran-3-yl)-4-[1-methyl-7-[2-[(2-methylpropan-2-yl)oxy]ethyl]indol-3-yl]pyrrole-2,5-dione

C27H26N2O4 — CID 71733640

IUPAC3-(1-benzofuran-3-yl)-4-[1-methyl-7-[2-[(2-methylpropan-2-yl)oxy]ethyl]indol-3-yl]pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CCOC(C)(C)C)c21
InChIInChI=1S/C27H26N2O4/c1-27(2,3)33-13-12-16-8-7-10-18-19(14-29(4)24(16)18)22-23(26(31)28-25(22)30)20-15-32-21-11-6-5-9-17(20)21/h5-11,14-15H,12-13H2,1-4H3,(H,28,30,31)
InChIKeyAJQGFXXLBTYSBP-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.85
Rot. Bonds5

About 3-(1-benzofuran-3-yl)-4-[1-methyl-7-[2-[(2-methylpropan-2-yl)oxy]ethyl]indol-3-yl]pyrrole-2,5-dione

3-(1-benzofuran-3-yl)-4-[1-methyl-7-[2-[(2-methylpropan-2-yl)oxy]ethyl]indol-3-yl]pyrrole-2,5-dione (PubChem CID 71733640) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-(1-benzofuran-3-yl)-4-[1-methyl-7-[2-[(2-methylpropan-2-yl)oxy]ethyl]indol-3-yl]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(1-benzofuran-3-yl)-4-[1-methyl-7-[2-[(2-methylpropan-2-yl)oxy]ethyl]indol-3-yl]pyrrole-2,5-dione
PubChem CID71733640
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Name3-(1-benzofuran-3-yl)-4-[1-methyl-7-[2-[(2-methylpropan-2-yl)oxy]ethyl]indol-3-yl]pyrrole-2,5-dione
SMILESCn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CCOC(C)(C)C)c21
InChIInChI=1S/C27H26N2O4/c1-27(2,3)33-13-12-16-8-7-10-18-19(14-29(4)24(16)18)22-23(26(31)28-25(22)30)20-15-32-21-11-6-5-9-17(20)21/h5-11,14-15H,12-13H2,1-4H3,(H,28,30,31)
InChIKeyAJQGFXXLBTYSBP-UHFFFAOYSA-N
XLogP4.85
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.85
H-Bond Donors ≤ 51
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-[1-methyl-7-[2-[(2-methylpropan-2-yl)oxy]ethyl]indol-3-yl]pyrrole-2,5-dione?
The IUPAC name of 3-(1-benzofuran-3-yl)-4-[1-methyl-7-[2-[(2-methylpropan-2-yl)oxy]ethyl]indol-3-yl]pyrrole-2,5-dione (CID 71733640) is 3-(1-benzofuran-3-yl)-4-[1-methyl-7-[2-[(2-methylpropan-2-yl)oxy]ethyl]indol-3-yl]pyrrole-2,5-dione.
What is the SMILES notation for 3-(1-benzofuran-3-yl)-4-[1-methyl-7-[2-[(2-methylpropan-2-yl)oxy]ethyl]indol-3-yl]pyrrole-2,5-dione?
The canonical SMILES for 3-(1-benzofuran-3-yl)-4-[1-methyl-7-[2-[(2-methylpropan-2-yl)oxy]ethyl]indol-3-yl]pyrrole-2,5-dione is Cn1cc(C2=C(c3coc4ccccc34)C(=O)NC2=O)c2cccc(CCOC(C)(C)C)c21.
What is the InChIKey of 3-(1-benzofuran-3-yl)-4-[1-methyl-7-[2-[(2-methylpropan-2-yl)oxy]ethyl]indol-3-yl]pyrrole-2,5-dione?
The InChIKey is AJQGFXXLBTYSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-27(2,3)33-13-12-16-8-7-10-18-19(14-29(4)24(16)18)22-23(26(31)28-25(22)30)20-15-32-21-11-6-5-9-17(20)21/h5-11,14-15H,12-13H2,1-4H3,(H,28,30,31).
What are the key properties of 3-(1-benzofuran-3-yl)-4-[1-methyl-7-[2-[(2-methylpropan-2-yl)oxy]ethyl]indol-3-yl]pyrrole-2,5-dione?
3-(1-benzofuran-3-yl)-4-[1-methyl-7-[2-[(2-methylpropan-2-yl)oxy]ethyl]indol-3-yl]pyrrole-2,5-dione has a molecular weight of 442.52 g/mol, XLogP of 4.85, 5 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-[1-methyl-7-[2-[(2-methylpropan-2-yl)oxy]ethyl]indol-3-yl]pyrrole-2,5-dione is sourced from PubChem (CID 71733640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).