3-[3-[[2-(4-ethoxyphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile

C29H23N3O3 — CID 4846608

IUPAC3-[3-[[2-(4-ethoxyphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile
SMILESCCOc1ccc(N2C(=O)C(=Cc3cn(CCC#N)c4ccccc34)c3ccccc3C2=O)cc1
InChIInChI=1S/C29H23N3O3/c1-2-35-22-14-12-21(13-15-22)32-28(33)25-10-4-3-9-24(25)26(29(32)34)18-20-19-31(17-7-16-30)27-11-6-5-8-23(20)27/h3-6,8-15,18-19H,2,7,17H2,1H3
InChIKeyNLEBLSJGPBLILL-UHFFFAOYSA-N
MW461.52 g/mol
LogP5.68
Rot. Bonds6

About 3-[3-[[2-(4-ethoxyphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile

3-[3-[[2-(4-ethoxyphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile (PubChem CID 4846608) has the molecular formula C29H23N3O3 and a molecular weight of 461.52 g/mol. Its IUPAC name is 3-[3-[[2-(4-ethoxyphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[[2-(4-ethoxyphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile
PubChem CID4846608
Molecular FormulaC29H23N3O3
Molecular Weight461.52 g/mol
Exact Mass461.17
IUPAC Name3-[3-[[2-(4-ethoxyphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile
SMILESCCOc1ccc(N2C(=O)C(=Cc3cn(CCC#N)c4ccccc34)c3ccccc3C2=O)cc1
InChIInChI=1S/C29H23N3O3/c1-2-35-22-14-12-21(13-15-22)32-28(33)25-10-4-3-9-24(25)26(29(32)34)18-20-19-31(17-7-16-30)27-11-6-5-8-23(20)27/h3-6,8-15,18-19H,2,7,17H2,1H3
InChIKeyNLEBLSJGPBLILL-UHFFFAOYSA-N
XLogP5.68
TPSA75.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(Z)-[2-(2-methylphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile
CID 29357489
3-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-phenylindol-2-one
CID 3456664
2-[3-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 124550495
(3E)-3-[[1-[2-(4-fluorophenoxy)ethyl]indol-3-yl]methylidene]-1-phenylindol-2-one
CID 6526679
(4Z)-2-(4-ethoxyphenyl)-4-(naphthalen-2-ylmethylidene)isoquinoline-1,3-dione
CID 7912485
2-[3-[(E)-[1-(4-ethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]indol-1-yl]acetamide
CID 124549382
5-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3709886
(5Z)-3-(4-ethoxyphenyl)-5-[(1-ethylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126347429
2-[3-[[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
CID 1366404
5-[[1-[3-(4-chlorophenoxy)propyl]indol-3-yl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3850921
5-[[1-[2-(4-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-1-(4-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1007566
1,3-dimethyl-5-[[1-[2-(4-methylphenoxy)ethyl]indol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 46498951

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-(4-ethoxyphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile?
The IUPAC name of 3-[3-[[2-(4-ethoxyphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile (CID 4846608) is 3-[3-[[2-(4-ethoxyphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[[2-(4-ethoxyphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[[2-(4-ethoxyphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile is CCOc1ccc(N2C(=O)C(=Cc3cn(CCC#N)c4ccccc34)c3ccccc3C2=O)cc1.
What is the InChIKey of 3-[3-[[2-(4-ethoxyphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile?
The InChIKey is NLEBLSJGPBLILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O3/c1-2-35-22-14-12-21(13-15-22)32-28(33)25-10-4-3-9-24(25)26(29(32)34)18-20-19-31(17-7-16-30)27-11-6-5-8-23(20)27/h3-6,8-15,18-19H,2,7,17H2,1H3.
What are the key properties of 3-[3-[[2-(4-ethoxyphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile?
3-[3-[[2-(4-ethoxyphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile has a molecular weight of 461.52 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-(4-ethoxyphenyl)-1,3-dioxoisoquinolin-4-ylidene]methyl]indol-1-yl]propanenitrile is sourced from PubChem (CID 4846608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).