ethyl 2-[2-[[(3Z)-3-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetate

C31H31N2O4+ — CID 59449444

IUPACethyl 2-[2-[[(3Z)-3-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetate
SMILESCCOC(=O)CN1C(=CC2=C(O)/C(=C/c3ccc4ccccc4[n+]3CC)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C31H30N2O4/c1-5-32-21(16-15-20-11-7-9-13-25(20)32)17-22-29(35)23(30(22)36)18-27-31(3,4)24-12-8-10-14-26(24)33(27)19-28(34)37-6-2/h7-18H,5-6,19H2,1-4H3/p+1
InChIKeyLUEOBBDQUWVZHQ-UHFFFAOYSA-O
MW495.60 g/mol
LogP5.17
Rot. Bonds6

About ethyl 2-[2-[[(3Z)-3-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetate

ethyl 2-[2-[[(3Z)-3-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetate (PubChem CID 59449444) has the molecular formula C31H31N2O4+ and a molecular weight of 495.60 g/mol. Its IUPAC name is ethyl 2-[2-[[(3Z)-3-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[(3Z)-3-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetate
PubChem CID59449444
Molecular FormulaC31H31N2O4+
Molecular Weight495.60 g/mol
Exact Mass495.23
IUPAC Nameethyl 2-[2-[[(3Z)-3-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetate
SMILESCCOC(=O)CN1C(=CC2=C(O)/C(=C/c3ccc4ccccc4[n+]3CC)C2=O)C(C)(C)c2ccccc21
InChIInChI=1S/C31H30N2O4/c1-5-32-21(16-15-20-11-7-9-13-25(20)32)17-22-29(35)23(30(22)36)18-27-31(3,4)24-12-8-10-14-26(24)33(27)19-28(34)37-6-2/h7-18H,5-6,19H2,1-4H3/p+1
InChIKeyLUEOBBDQUWVZHQ-UHFFFAOYSA-O
XLogP5.17
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,4-diethoxycyclobut-3-ene-1,2-dione;bis(3-ethoxy-4-[(E)-(1-ethylquinolin-2-ylidene)methyl]cyclobut-3-ene-1,2-dione);2-[[1-(2-ethoxy-2-oxoethyl)-3,3-dimethylindol-2-ylidene]methyl]-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate;ethyl 2-(3,3-dimethyl-2-methylideneindol-1-yl)acetate;1-ethyl-2-methylquinolin-1-ium;methane;iodide;dihydrate
CID 157175284
N,N-diethyl-2-[(2E)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetamide
CID 177411732
2-[(1-dodecyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(3-dodecyl-4,5-dimethyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 123253765
2-[2-[(Z)-[3-[(Z)-(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]-N-(triethoxysilylmethyl)acetamide
CID 90444298
(4E)-4-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 11339166
6-[(2Z)-2-[[(3Z)-2-hydroxy-4-oxo-3-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]hexanoic acid
CID 137169568
3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]-2-[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobut-2-en-1-one
CID 101054428
2-[(1-dodecyl-3,3-dimethylindol-2-ylidene)methyl]-4-[(3-dodecyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 123665714
(4E)-4-[(3,3-dimethyl-1-prop-2-ynylindol-1-ium-2-yl)methylidene]-2-[(E)-(3,3-dimethyl-1-prop-2-ynylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 53252304
4-[[1-[6-(3,5-dibromophenoxy)hexyl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[3,3-dimethyl-1-(6-phenoxyhexyl)indol-2-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
CID 163801963
ethyl 2-[3-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-2-oxoindol-1-yl]acetate
CID 2898105
4-[[1-(carboxymethyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[[1-(carboxymethyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 59449465

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[(3Z)-3-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetate?
The IUPAC name of ethyl 2-[2-[[(3Z)-3-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetate (CID 59449444) is ethyl 2-[2-[[(3Z)-3-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[(3Z)-3-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[(3Z)-3-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetate is CCOC(=O)CN1C(=CC2=C(O)/C(=C/c3ccc4ccccc4[n+]3CC)C2=O)C(C)(C)c2ccccc21.
What is the InChIKey of ethyl 2-[2-[[(3Z)-3-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetate?
The InChIKey is LUEOBBDQUWVZHQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H30N2O4/c1-5-32-21(16-15-20-11-7-9-13-25(20)32)17-22-29(35)23(30(22)36)18-27-31(3,4)24-12-8-10-14-26(24)33(27)19-28(34)37-6-2/h7-18H,5-6,19H2,1-4H3/p+1.
What are the key properties of ethyl 2-[2-[[(3Z)-3-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetate?
ethyl 2-[2-[[(3Z)-3-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetate has a molecular weight of 495.60 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[(3Z)-3-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-1-yl]acetate is sourced from PubChem (CID 59449444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).