ethyl (Z)-2-azido-3-(4-fluoro-1-benzofuran-7-yl)prop-2-enoate;ethyl 4-fluoro-6H-furo[2,3-e]indole-7-carboxylate

C26H20F2N4O6 — CID 159486228

IUPACethyl (Z)-2-azido-3-(4-fluoro-1-benzofuran-7-yl)prop-2-enoate;ethyl 4-fluoro-6H-furo[2,3-e]indole-7-carboxylate
SMILESCCOC(=O)/C(=C/c1ccc(F)c2ccoc12)N=[N+]=[N-].CCOC(=O)c1cc2c(cc(F)c3ccoc32)[nH]1
InChIInChI=1S/C13H10FN3O3.C13H10FNO3/c1-2-19-13(18)11(16-17-15)7-8-3-4-10(14)9-5-6-20-12(8)9;1-2-17-13(16)11-5-8-10(15-11)6-9(14)7-3-4-18-12(7)8/h3-7H,2H2,1H3;3-6,15H,2H2,1H3/b11-7-;
InChIKeyLXPSPRVXRABWJU-AJULUCINSA-N
MW522.46 g/mol
LogP7.02
Rot. Bonds6

About ethyl (Z)-2-azido-3-(4-fluoro-1-benzofuran-7-yl)prop-2-enoate;ethyl 4-fluoro-6H-furo[2,3-e]indole-7-carboxylate

ethyl (Z)-2-azido-3-(4-fluoro-1-benzofuran-7-yl)prop-2-enoate;ethyl 4-fluoro-6H-furo[2,3-e]indole-7-carboxylate (PubChem CID 159486228) has the molecular formula C26H20F2N4O6 and a molecular weight of 522.46 g/mol. Its IUPAC name is ethyl (Z)-2-azido-3-(4-fluoro-1-benzofuran-7-yl)prop-2-enoate;ethyl 4-fluoro-6H-furo[2,3-e]indole-7-carboxylate.

Molecular Properties

Compound Nameethyl (Z)-2-azido-3-(4-fluoro-1-benzofuran-7-yl)prop-2-enoate;ethyl 4-fluoro-6H-furo[2,3-e]indole-7-carboxylate
PubChem CID159486228
Molecular FormulaC26H20F2N4O6
Molecular Weight522.46 g/mol
Exact Mass522.14
IUPAC Nameethyl (Z)-2-azido-3-(4-fluoro-1-benzofuran-7-yl)prop-2-enoate;ethyl 4-fluoro-6H-furo[2,3-e]indole-7-carboxylate
SMILESCCOC(=O)/C(=C/c1ccc(F)c2ccoc12)N=[N+]=[N-].CCOC(=O)c1cc2c(cc(F)c3ccoc32)[nH]1
InChIInChI=1S/C13H10FN3O3.C13H10FNO3/c1-2-19-13(18)11(16-17-15)7-8-3-4-10(14)9-5-6-20-12(8)9;1-2-17-13(16)11-5-8-10(15-11)6-9(14)7-3-4-18-12(7)8/h3-7H,2H2,1H3;3-6,15H,2H2,1H3/b11-7-;
InChIKeyLXPSPRVXRABWJU-AJULUCINSA-N
XLogP7.02
TPSA143.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.46
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 141488790
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CID 178180592
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CID 11780154
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CID 15445354
ethyl (Z)-2-azido-3-[1-(1-methoxy-2-trimethylsilylethyl)indol-3-yl]prop-2-enoate
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CID 13012858
ethyl (Z)-2-azido-3-[2-(methoxymethyl)-1,3-thiazol-5-yl]prop-2-enoate;ethyl 2-(methoxymethyl)-4H-pyrrolo[2,3-d][1,3]thiazole-5-carboxylate
CID 167662951

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-azido-3-(4-fluoro-1-benzofuran-7-yl)prop-2-enoate;ethyl 4-fluoro-6H-furo[2,3-e]indole-7-carboxylate?
The IUPAC name of ethyl (Z)-2-azido-3-(4-fluoro-1-benzofuran-7-yl)prop-2-enoate;ethyl 4-fluoro-6H-furo[2,3-e]indole-7-carboxylate (CID 159486228) is ethyl (Z)-2-azido-3-(4-fluoro-1-benzofuran-7-yl)prop-2-enoate;ethyl 4-fluoro-6H-furo[2,3-e]indole-7-carboxylate.
What is the SMILES notation for ethyl (Z)-2-azido-3-(4-fluoro-1-benzofuran-7-yl)prop-2-enoate;ethyl 4-fluoro-6H-furo[2,3-e]indole-7-carboxylate?
The canonical SMILES for ethyl (Z)-2-azido-3-(4-fluoro-1-benzofuran-7-yl)prop-2-enoate;ethyl 4-fluoro-6H-furo[2,3-e]indole-7-carboxylate is CCOC(=O)/C(=C/c1ccc(F)c2ccoc12)N=[N+]=[N-].CCOC(=O)c1cc2c(cc(F)c3ccoc32)[nH]1.
What is the InChIKey of ethyl (Z)-2-azido-3-(4-fluoro-1-benzofuran-7-yl)prop-2-enoate;ethyl 4-fluoro-6H-furo[2,3-e]indole-7-carboxylate?
The InChIKey is LXPSPRVXRABWJU-AJULUCINSA-N. The full InChI is InChI=1S/C13H10FN3O3.C13H10FNO3/c1-2-19-13(18)11(16-17-15)7-8-3-4-10(14)9-5-6-20-12(8)9;1-2-17-13(16)11-5-8-10(15-11)6-9(14)7-3-4-18-12(7)8/h3-7H,2H2,1H3;3-6,15H,2H2,1H3/b11-7-;.
What are the key properties of ethyl (Z)-2-azido-3-(4-fluoro-1-benzofuran-7-yl)prop-2-enoate;ethyl 4-fluoro-6H-furo[2,3-e]indole-7-carboxylate?
ethyl (Z)-2-azido-3-(4-fluoro-1-benzofuran-7-yl)prop-2-enoate;ethyl 4-fluoro-6H-furo[2,3-e]indole-7-carboxylate has a molecular weight of 522.46 g/mol, XLogP of 7.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-azido-3-(4-fluoro-1-benzofuran-7-yl)prop-2-enoate;ethyl 4-fluoro-6H-furo[2,3-e]indole-7-carboxylate is sourced from PubChem (CID 159486228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).