2-methylbutan-2-yl (3E)-3-[(7E)-2,6-dioxo-7-(2-oxo-1H-indol-3-ylidene)furo[2,3-f][1]benzofuran-3-ylidene]-2-oxoindole-1-carboxylate

C32H22N2O8 — CID 70875853

IUPAC2-methylbutan-2-yl (3E)-3-[(7E)-2,6-dioxo-7-(2-oxo-1H-indol-3-ylidene)furo[2,3-f][1]benzofuran-3-ylidene]-2-oxoindole-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1C(=O)/C(=C2/C(=O)Oc3cc4c(cc32)OC(=O)/C4=C2/C(=O)Nc3ccccc32)c2ccccc21
InChIInChI=1S/C32H22N2O8/c1-4-32(2,3)42-31(39)34-20-12-8-6-10-16(20)24(28(34)36)26-18-14-21-17(13-22(18)41-30(26)38)25(29(37)40-21)23-15-9-5-7-11-19(15)33-27(23)35/h5-14H,4H2,1-3H3,(H,33,35)/b25-23+,26-24+
InChIKeyZOBQEGLZXUJFPI-OGGGYYITSA-N
MW562.53 g/mol
LogP4.97
Rot. Bonds2

About 2-methylbutan-2-yl (3E)-3-[(7E)-2,6-dioxo-7-(2-oxo-1H-indol-3-ylidene)furo[2,3-f][1]benzofuran-3-ylidene]-2-oxoindole-1-carboxylate

2-methylbutan-2-yl (3E)-3-[(7E)-2,6-dioxo-7-(2-oxo-1H-indol-3-ylidene)furo[2,3-f][1]benzofuran-3-ylidene]-2-oxoindole-1-carboxylate (PubChem CID 70875853) has the molecular formula C32H22N2O8 and a molecular weight of 562.53 g/mol. Its IUPAC name is 2-methylbutan-2-yl (3E)-3-[(7E)-2,6-dioxo-7-(2-oxo-1H-indol-3-ylidene)furo[2,3-f][1]benzofuran-3-ylidene]-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl (3E)-3-[(7E)-2,6-dioxo-7-(2-oxo-1H-indol-3-ylidene)furo[2,3-f][1]benzofuran-3-ylidene]-2-oxoindole-1-carboxylate
PubChem CID70875853
Molecular FormulaC32H22N2O8
Molecular Weight562.53 g/mol
Exact Mass562.14
IUPAC Name2-methylbutan-2-yl (3E)-3-[(7E)-2,6-dioxo-7-(2-oxo-1H-indol-3-ylidene)furo[2,3-f][1]benzofuran-3-ylidene]-2-oxoindole-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1C(=O)/C(=C2/C(=O)Oc3cc4c(cc32)OC(=O)/C4=C2/C(=O)Nc3ccccc32)c2ccccc21
InChIInChI=1S/C32H22N2O8/c1-4-32(2,3)42-31(39)34-20-12-8-6-10-16(20)24(28(34)36)26-18-14-21-17(13-22(18)41-30(26)38)25(29(37)40-21)23-15-9-5-7-11-19(15)33-27(23)35/h5-14H,4H2,1-3H3,(H,33,35)/b25-23+,26-24+
InChIKeyZOBQEGLZXUJFPI-OGGGYYITSA-N
XLogP4.97
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.53
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (3E)-3-[(7E)-2,6-dioxo-7-(2-oxo-1H-indol-3-ylidene)furo[2,3-f][1]benzofuran-3-ylidene]-2-oxoindole-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl (3E)-3-[(7E)-2,6-dioxo-7-(2-oxo-1H-indol-3-ylidene)furo[2,3-f][1]benzofuran-3-ylidene]-2-oxoindole-1-carboxylate (CID 70875853) is 2-methylbutan-2-yl (3E)-3-[(7E)-2,6-dioxo-7-(2-oxo-1H-indol-3-ylidene)furo[2,3-f][1]benzofuran-3-ylidene]-2-oxoindole-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl (3E)-3-[(7E)-2,6-dioxo-7-(2-oxo-1H-indol-3-ylidene)furo[2,3-f][1]benzofuran-3-ylidene]-2-oxoindole-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl (3E)-3-[(7E)-2,6-dioxo-7-(2-oxo-1H-indol-3-ylidene)furo[2,3-f][1]benzofuran-3-ylidene]-2-oxoindole-1-carboxylate is CCC(C)(C)OC(=O)N1C(=O)/C(=C2/C(=O)Oc3cc4c(cc32)OC(=O)/C4=C2/C(=O)Nc3ccccc32)c2ccccc21.
What is the InChIKey of 2-methylbutan-2-yl (3E)-3-[(7E)-2,6-dioxo-7-(2-oxo-1H-indol-3-ylidene)furo[2,3-f][1]benzofuran-3-ylidene]-2-oxoindole-1-carboxylate?
The InChIKey is ZOBQEGLZXUJFPI-OGGGYYITSA-N. The full InChI is InChI=1S/C32H22N2O8/c1-4-32(2,3)42-31(39)34-20-12-8-6-10-16(20)24(28(34)36)26-18-14-21-17(13-22(18)41-30(26)38)25(29(37)40-21)23-15-9-5-7-11-19(15)33-27(23)35/h5-14H,4H2,1-3H3,(H,33,35)/b25-23+,26-24+.
What are the key properties of 2-methylbutan-2-yl (3E)-3-[(7E)-2,6-dioxo-7-(2-oxo-1H-indol-3-ylidene)furo[2,3-f][1]benzofuran-3-ylidene]-2-oxoindole-1-carboxylate?
2-methylbutan-2-yl (3E)-3-[(7E)-2,6-dioxo-7-(2-oxo-1H-indol-3-ylidene)furo[2,3-f][1]benzofuran-3-ylidene]-2-oxoindole-1-carboxylate has a molecular weight of 562.53 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl (3E)-3-[(7E)-2,6-dioxo-7-(2-oxo-1H-indol-3-ylidene)furo[2,3-f][1]benzofuran-3-ylidene]-2-oxoindole-1-carboxylate is sourced from PubChem (CID 70875853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).