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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Related Compounds

4,6-dihydroxy-2-[(1-methyl-4-phenylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 67028526
[4-[3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]phenyl]-methylcarbamic acid
CID 67028210
(2Z)-5-methyl-2-[[1-phenyl-3-(4-propan-2-yloxyphenyl)pyrazol-4-yl]methylidene]-1-benzofuran-3-one
CID 18823610
3-[(1,4-dimethylindol-3-yl)methylidene]-2-benzofuran-1-one
CID 77237274
4-[3-[(Z)-(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-methylindol-4-yl]-N-[3-(dimethylamino)propyl]benzamide
CID 69002046
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35493973
(2Z)-4,6-dihydroxy-2-[[1-methyl-2-(4-propan-2-yloxyphenyl)indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69003007
2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 619835
(2Z)-2-[[4-[4-methyl-2-[[4-[(Z)-(3-oxo-1-benzofuran-2-ylidene)methyl]phenoxy]methyl]pentoxy]phenyl]methylidene]-1-benzofuran-3-one
CID 127030629
(2Z)-2-(pyren-1-ylmethylidene)-1-benzofuran-3-one
CID 102198962
N-(2-methoxyethyl)-2-[[2-[(1-methylindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetamide
CID 163010924
6-hydroxy-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 53411431

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).