2-methylbutan-2-yl 3-[3-[1-(2-methylbutan-2-yloxycarbonyl)-2-oxoindol-3-ylidene]-2,6-dioxofuro[2,3-f][1]benzofuran-7-ylidene]-2-oxoindole-1-carboxylate

C38H32N2O10 — CID 85434778

IUPAC2-methylbutan-2-yl 3-[3-[1-(2-methylbutan-2-yloxycarbonyl)-2-oxoindol-3-ylidene]-2,6-dioxofuro[2,3-f][1]benzofuran-7-ylidene]-2-oxoindole-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1C(=O)C(=C2C(=O)Oc3cc4c(cc32)OC(=O)C4=C2C(=O)N(C(=O)OC(C)(C)CC)c3ccccc32)c2ccccc21
InChIInChI=1S/C38H32N2O10/c1-7-37(3,4)49-35(45)39-23-15-11-9-13-19(23)27(31(39)41)29-21-17-26-22(18-25(21)47-33(29)43)30(34(44)48-26)28-20-14-10-12-16-24(20)40(32(28)42)36(46)50-38(5,6)8-2/h9-18H,7-8H2,1-6H3
InChIKeyUOPSWXLTKMAKOD-UHFFFAOYSA-N
MW676.68 g/mol
LogP6.69
Rot. Bonds4

About 2-methylbutan-2-yl 3-[3-[1-(2-methylbutan-2-yloxycarbonyl)-2-oxoindol-3-ylidene]-2,6-dioxofuro[2,3-f][1]benzofuran-7-ylidene]-2-oxoindole-1-carboxylate

2-methylbutan-2-yl 3-[3-[1-(2-methylbutan-2-yloxycarbonyl)-2-oxoindol-3-ylidene]-2,6-dioxofuro[2,3-f][1]benzofuran-7-ylidene]-2-oxoindole-1-carboxylate (PubChem CID 85434778) has the molecular formula C38H32N2O10 and a molecular weight of 676.68 g/mol. Its IUPAC name is 2-methylbutan-2-yl 3-[3-[1-(2-methylbutan-2-yloxycarbonyl)-2-oxoindol-3-ylidene]-2,6-dioxofuro[2,3-f][1]benzofuran-7-ylidene]-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 3-[3-[1-(2-methylbutan-2-yloxycarbonyl)-2-oxoindol-3-ylidene]-2,6-dioxofuro[2,3-f][1]benzofuran-7-ylidene]-2-oxoindole-1-carboxylate
PubChem CID85434778
Molecular FormulaC38H32N2O10
Molecular Weight676.68 g/mol
Exact Mass676.21
IUPAC Name2-methylbutan-2-yl 3-[3-[1-(2-methylbutan-2-yloxycarbonyl)-2-oxoindol-3-ylidene]-2,6-dioxofuro[2,3-f][1]benzofuran-7-ylidene]-2-oxoindole-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1C(=O)C(=C2C(=O)Oc3cc4c(cc32)OC(=O)C4=C2C(=O)N(C(=O)OC(C)(C)CC)c3ccccc32)c2ccccc21
InChIInChI=1S/C38H32N2O10/c1-7-37(3,4)49-35(45)39-23-15-11-9-13-19(23)27(31(39)41)29-21-17-26-22(18-25(21)47-33(29)43)30(34(44)48-26)28-20-14-10-12-16-24(20)40(32(28)42)36(46)50-38(5,6)8-2/h9-18H,7-8H2,1-6H3
InChIKeyUOPSWXLTKMAKOD-UHFFFAOYSA-N
XLogP6.69
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.68
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 3-[3-[1-(2-methylbutan-2-yloxycarbonyl)-2-oxoindol-3-ylidene]-2,6-dioxofuro[2,3-f][1]benzofuran-7-ylidene]-2-oxoindole-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 3-[3-[1-(2-methylbutan-2-yloxycarbonyl)-2-oxoindol-3-ylidene]-2,6-dioxofuro[2,3-f][1]benzofuran-7-ylidene]-2-oxoindole-1-carboxylate (CID 85434778) is 2-methylbutan-2-yl 3-[3-[1-(2-methylbutan-2-yloxycarbonyl)-2-oxoindol-3-ylidene]-2,6-dioxofuro[2,3-f][1]benzofuran-7-ylidene]-2-oxoindole-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 3-[3-[1-(2-methylbutan-2-yloxycarbonyl)-2-oxoindol-3-ylidene]-2,6-dioxofuro[2,3-f][1]benzofuran-7-ylidene]-2-oxoindole-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 3-[3-[1-(2-methylbutan-2-yloxycarbonyl)-2-oxoindol-3-ylidene]-2,6-dioxofuro[2,3-f][1]benzofuran-7-ylidene]-2-oxoindole-1-carboxylate is CCC(C)(C)OC(=O)N1C(=O)C(=C2C(=O)Oc3cc4c(cc32)OC(=O)C4=C2C(=O)N(C(=O)OC(C)(C)CC)c3ccccc32)c2ccccc21.
What is the InChIKey of 2-methylbutan-2-yl 3-[3-[1-(2-methylbutan-2-yloxycarbonyl)-2-oxoindol-3-ylidene]-2,6-dioxofuro[2,3-f][1]benzofuran-7-ylidene]-2-oxoindole-1-carboxylate?
The InChIKey is UOPSWXLTKMAKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N2O10/c1-7-37(3,4)49-35(45)39-23-15-11-9-13-19(23)27(31(39)41)29-21-17-26-22(18-25(21)47-33(29)43)30(34(44)48-26)28-20-14-10-12-16-24(20)40(32(28)42)36(46)50-38(5,6)8-2/h9-18H,7-8H2,1-6H3.
What are the key properties of 2-methylbutan-2-yl 3-[3-[1-(2-methylbutan-2-yloxycarbonyl)-2-oxoindol-3-ylidene]-2,6-dioxofuro[2,3-f][1]benzofuran-7-ylidene]-2-oxoindole-1-carboxylate?
2-methylbutan-2-yl 3-[3-[1-(2-methylbutan-2-yloxycarbonyl)-2-oxoindol-3-ylidene]-2,6-dioxofuro[2,3-f][1]benzofuran-7-ylidene]-2-oxoindole-1-carboxylate has a molecular weight of 676.68 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 3-[3-[1-(2-methylbutan-2-yloxycarbonyl)-2-oxoindol-3-ylidene]-2,6-dioxofuro[2,3-f][1]benzofuran-7-ylidene]-2-oxoindole-1-carboxylate is sourced from PubChem (CID 85434778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).