2-[[1-methyl-4-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one

C27H23NO3 — CID 90873177

IUPAC2-[[1-methyl-4-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one
SMILESCC(C)Oc1ccc(-c2cccc3c2c(C=C2Oc4ccccc4C2=O)cn3C)cc1
InChIInChI=1S/C27H23NO3/c1-17(2)30-20-13-11-18(12-14-20)21-8-6-9-23-26(21)19(16-28(23)3)15-25-27(29)22-7-4-5-10-24(22)31-25/h4-17H,1-3H3
InChIKeyGVKMLGZVZKHFGG-UHFFFAOYSA-N
MW409.49 g/mol
LogP6.25
Rot. Bonds4

About 2-[[1-methyl-4-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one

2-[[1-methyl-4-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one (PubChem CID 90873177) has the molecular formula C27H23NO3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[[1-methyl-4-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[[1-methyl-4-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one
PubChem CID90873177
Molecular FormulaC27H23NO3
Molecular Weight409.49 g/mol
Exact Mass409.17
IUPAC Name2-[[1-methyl-4-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one
SMILESCC(C)Oc1ccc(-c2cccc3c2c(C=C2Oc4ccccc4C2=O)cn3C)cc1
InChIInChI=1S/C27H23NO3/c1-17(2)30-20-13-11-18(12-14-20)21-8-6-9-23-26(21)19(16-28(23)3)15-25-27(29)22-7-4-5-10-24(22)31-25/h4-17H,1-3H3
InChIKeyGVKMLGZVZKHFGG-UHFFFAOYSA-N
XLogP6.25
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.49
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-methyl-4-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
The IUPAC name of 2-[[1-methyl-4-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one (CID 90873177) is 2-[[1-methyl-4-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 2-[[1-methyl-4-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for 2-[[1-methyl-4-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one is CC(C)Oc1ccc(-c2cccc3c2c(C=C2Oc4ccccc4C2=O)cn3C)cc1.
What is the InChIKey of 2-[[1-methyl-4-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
The InChIKey is GVKMLGZVZKHFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO3/c1-17(2)30-20-13-11-18(12-14-20)21-8-6-9-23-26(21)19(16-28(23)3)15-25-27(29)22-7-4-5-10-24(22)31-25/h4-17H,1-3H3.
What are the key properties of 2-[[1-methyl-4-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one?
2-[[1-methyl-4-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one has a molecular weight of 409.49 g/mol, XLogP of 6.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-methyl-4-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 90873177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).