4-[7-ethyl-3-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxyindol-1-yl]butanenitrile

C24H22N2O4 — CID 67028130

IUPAC4-[7-ethyl-3-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxyindol-1-yl]butanenitrile
SMILESCCc1cc(OC)cc2c(C=C3Oc4cc(O)ccc4C3=O)cn(CCCC#N)c12
InChIInChI=1S/C24H22N2O4/c1-3-15-10-18(29-2)13-20-16(14-26(23(15)20)9-5-4-8-25)11-22-24(28)19-7-6-17(27)12-21(19)30-22/h6-7,10-14,27H,3-5,9H2,1-2H3
InChIKeyLMEUBPISTIWPIP-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.84
Rot. Bonds6

About 4-[7-ethyl-3-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxyindol-1-yl]butanenitrile

4-[7-ethyl-3-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxyindol-1-yl]butanenitrile (PubChem CID 67028130) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-[7-ethyl-3-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxyindol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[7-ethyl-3-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxyindol-1-yl]butanenitrile
PubChem CID67028130
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name4-[7-ethyl-3-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxyindol-1-yl]butanenitrile
SMILESCCc1cc(OC)cc2c(C=C3Oc4cc(O)ccc4C3=O)cn(CCCC#N)c12
InChIInChI=1S/C24H22N2O4/c1-3-15-10-18(29-2)13-20-16(14-26(23(15)20)9-5-4-8-25)11-22-24(28)19-7-6-17(27)12-21(19)30-22/h6-7,10-14,27H,3-5,9H2,1-2H3
InChIKeyLMEUBPISTIWPIP-UHFFFAOYSA-N
XLogP4.84
TPSA84.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2Z)-2-[(1-ethyl-5-hydroxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 139330644
2-[[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetonitrile
CID 35494269
(2Z)-2-[(1-ethylindol-3-yl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 35494213
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 35494063
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 35494062
2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 3689060
[(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chloro-2-phenylacetate
CID 110274361
2-[(4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 578349
2-[(2,4-dichlorophenyl)methylidene]-6-hydroxy-1-benzofuran-3-one
CID 943159
(2Z)-6-hydroxy-2-[[5-methoxy-2-methyl-1-(2-piperidin-1-ylethyl)indol-3-yl]methylidene]-1-benzofuran-3-one
CID 69003831
2-[[2-cyclopropyl-1-[3-(dimethylamino)propyl]-5-methoxyindol-3-yl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 67028180
(2Z)-6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-1-benzofuran-3-one
CID 95398714

Frequently Asked Questions

What is the IUPAC name of 4-[7-ethyl-3-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxyindol-1-yl]butanenitrile?
The IUPAC name of 4-[7-ethyl-3-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxyindol-1-yl]butanenitrile (CID 67028130) is 4-[7-ethyl-3-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxyindol-1-yl]butanenitrile.
What is the SMILES notation for 4-[7-ethyl-3-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxyindol-1-yl]butanenitrile?
The canonical SMILES for 4-[7-ethyl-3-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxyindol-1-yl]butanenitrile is CCc1cc(OC)cc2c(C=C3Oc4cc(O)ccc4C3=O)cn(CCCC#N)c12.
What is the InChIKey of 4-[7-ethyl-3-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxyindol-1-yl]butanenitrile?
The InChIKey is LMEUBPISTIWPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-3-15-10-18(29-2)13-20-16(14-26(23(15)20)9-5-4-8-25)11-22-24(28)19-7-6-17(27)12-21(19)30-22/h6-7,10-14,27H,3-5,9H2,1-2H3.
What are the key properties of 4-[7-ethyl-3-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxyindol-1-yl]butanenitrile?
4-[7-ethyl-3-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxyindol-1-yl]butanenitrile has a molecular weight of 402.45 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-ethyl-3-[(6-hydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-5-methoxyindol-1-yl]butanenitrile is sourced from PubChem (CID 67028130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).