lithium;sodium;5-bromo-1-(4-fluorophenyl)indazole;3-bromoprop-1-ene;butane;ethyl 1-prop-2-enylpyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-(2,2,2-trifluoroacetyl)pyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;hydride;oxolane

C78H86Br2F8LiN8NaO11 — CID 161337035

IUPAClithium;sodium;5-bromo-1-(4-fluorophenyl)indazole;3-bromoprop-1-ene;butane;ethyl 1-prop-2-enylpyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-(2,2,2-trifluoroacetyl)pyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;hydride;oxolane
SMILESC1CCOC1.C=CCBr.C=CCn1cc(C(=O)C(F)(F)F)cc1C(=O)OCC.C=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cc1C(=O)OCC.C=CCn1cccc1C(=O)OCC.CCOC(=O)c1ccc[nH]1.Fc1ccc(-n2ncc3cc(Br)ccc32)cc1.[CH2-]CCC.[H-].[Li+].[Na+]
InChIInChI=1S/C25H21F4N3O3.C13H8BrFN2.C12H12F3NO3.C10H13NO2.C7H9NO2.C4H8O.C4H9.C3H5Br.Li.Na.H/c1-3-11-31-15-18(13-22(31)23(33)35-4-2)24(34,25(27,28)29)17-5-10-21-16(12-17)14-30-32(21)20-8-6-19(26)7-9-20;14-10-1-6-13-9(7-10)8-16-17(13)12-4-2-11(15)3-5-12;1-3-5-16-7-8(10(17)12(13,14)15)6-9(16)11(18)19-4-2;1-3-7-11-8-5-6-9(11)10(12)13-4-2;1-2-10-7(9)6-4-3-5-8-6;1-2-4-5-3-1;1-3-4-2;1-2-3-4;;;/h3,5-10,12-15,34H,1,4,11H2,2H3;1-8H;3,6-7H,1,4-5H2,2H3;3,5-6,8H,1,4,7H2,2H3;3-5,8H,2H2,1H3;1-4H2;1,3-4H2,2H3;2H,1,3H2;;;/q;;;;;;-1;;2*+1;-1
InChIKeyHVCBACLEXMZXEU-UHFFFAOYSA-N
MW1653.31 g/mol
LogP12.80
Rot. Bonds21

About lithium;sodium;5-bromo-1-(4-fluorophenyl)indazole;3-bromoprop-1-ene;butane;ethyl 1-prop-2-enylpyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-(2,2,2-trifluoroacetyl)pyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;hydride;oxolane

lithium;sodium;5-bromo-1-(4-fluorophenyl)indazole;3-bromoprop-1-ene;butane;ethyl 1-prop-2-enylpyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-(2,2,2-trifluoroacetyl)pyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;hydride;oxolane (PubChem CID 161337035) has the molecular formula C78H86Br2F8LiN8NaO11 and a molecular weight of 1653.31 g/mol. Its IUPAC name is lithium;sodium;5-bromo-1-(4-fluorophenyl)indazole;3-bromoprop-1-ene;butane;ethyl 1-prop-2-enylpyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-(2,2,2-trifluoroacetyl)pyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;hydride;oxolane.

Molecular Properties

Compound Namelithium;sodium;5-bromo-1-(4-fluorophenyl)indazole;3-bromoprop-1-ene;butane;ethyl 1-prop-2-enylpyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-(2,2,2-trifluoroacetyl)pyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;hydride;oxolane
PubChem CID161337035
Molecular FormulaC78H86Br2F8LiN8NaO11
Molecular Weight1653.31 g/mol
Exact Mass1650.47
IUPAC Namelithium;sodium;5-bromo-1-(4-fluorophenyl)indazole;3-bromoprop-1-ene;butane;ethyl 1-prop-2-enylpyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-(2,2,2-trifluoroacetyl)pyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;hydride;oxolane
SMILESC1CCOC1.C=CCBr.C=CCn1cc(C(=O)C(F)(F)F)cc1C(=O)OCC.C=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cc1C(=O)OCC.C=CCn1cccc1C(=O)OCC.CCOC(=O)c1ccc[nH]1.Fc1ccc(-n2ncc3cc(Br)ccc32)cc1.[CH2-]CCC.[H-].[Li+].[Na+]
InChIInChI=1S/C25H21F4N3O3.C13H8BrFN2.C12H12F3NO3.C10H13NO2.C7H9NO2.C4H8O.C4H9.C3H5Br.Li.Na.H/c1-3-11-31-15-18(13-22(31)23(33)35-4-2)24(34,25(27,28)29)17-5-10-21-16(12-17)14-30-32(21)20-8-6-19(26)7-9-20;14-10-1-6-13-9(7-10)8-16-17(13)12-4-2-11(15)3-5-12;1-3-5-16-7-8(10(17)12(13,14)15)6-9(16)11(18)19-4-2;1-3-7-11-8-5-6-9(11)10(12)13-4-2;1-2-10-7(9)6-4-3-5-8-6;1-2-4-5-3-1;1-3-4-2;1-2-3-4;;;/h3,5-10,12-15,34H,1,4,11H2,2H3;1-8H;3,6-7H,1,4-5H2,2H3;3,5-6,8H,1,4,7H2,2H3;3-5,8H,2H2,1H3;1-4H2;1,3-4H2,2H3;2H,1,3H2;;;/q;;;;;;-1;;2*+1;-1
InChIKeyHVCBACLEXMZXEU-UHFFFAOYSA-N
XLogP12.80
TPSA217.95 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001653.31
LogP ≤ 512.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze lithium;sodium;5-bromo-1-(4-fluorophenyl)indazole;3-bromoprop-1-ene;butane;ethyl 1-prop-2-enylpyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-(2,2,2-trifluoroacetyl)pyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;hydride;oxolane with MolForge

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Related Compounds

5-bromo-1-(4-fluorophenyl)indazole;6-methyl-3-(2,2,2-trifluoroacetyl)-1H-pyrrolo[2,3-c]pyridin-7-one;6-methyl-3-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-7-one
CID 158325446
lithium;sodium;5-bromo-1-(4-fluorophenyl)indazole;6-bromo-1H-indole;3-bromoprop-1-ene;6-bromo-1-prop-2-enylindole;1-(6-bromo-1-prop-2-enylindol-3-yl)-2,2,2-trifluoroethanone;1-(6-bromo-1-prop-2-enylindol-3-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol;butane;hydride;oxolane
CID 161411305
Potassium;ethyl 1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxylate;oxolane;1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxylic acid;dihydroxide
CID 161538268
sodium;5-bromo-1-(4-fluorophenyl)indazole;3-bromoprop-1-ene;hydride;1H-indole;1-prop-2-enylindole;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-(1-prop-2-enylindol-3-yl)ethanol;bis(2,2,2-trifluoro-1-(1-prop-2-enylindol-3-yl)ethanone)
CID 161803125
CID 172918297
CID 172918297
CID 172962856
CID 172962856
ethyl 5-bromo-3-fluoro-1-methylindole-2-carboxylate;ethyl 5-bromo-1H-indole-2-carboxylate;ethyl 5-bromo-1-methylindole-2-carboxylate;(3S)-3-[2-[3-fluoro-1-methyl-5-(1-methylpyrazol-4-yl)indol-2-yl]-2-oxoethyl]pyrrolidine-1-carbonitrile
CID 158209636

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;5-bromo-1-(4-fluorophenyl)indazole;3-bromoprop-1-ene;butane;ethyl 1-prop-2-enylpyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-(2,2,2-trifluoroacetyl)pyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;hydride;oxolane?
The IUPAC name of lithium;sodium;5-bromo-1-(4-fluorophenyl)indazole;3-bromoprop-1-ene;butane;ethyl 1-prop-2-enylpyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-(2,2,2-trifluoroacetyl)pyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;hydride;oxolane (CID 161337035) is lithium;sodium;5-bromo-1-(4-fluorophenyl)indazole;3-bromoprop-1-ene;butane;ethyl 1-prop-2-enylpyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-(2,2,2-trifluoroacetyl)pyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;hydride;oxolane.
What is the SMILES notation for lithium;sodium;5-bromo-1-(4-fluorophenyl)indazole;3-bromoprop-1-ene;butane;ethyl 1-prop-2-enylpyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-(2,2,2-trifluoroacetyl)pyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;hydride;oxolane?
The canonical SMILES for lithium;sodium;5-bromo-1-(4-fluorophenyl)indazole;3-bromoprop-1-ene;butane;ethyl 1-prop-2-enylpyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-(2,2,2-trifluoroacetyl)pyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;hydride;oxolane is C1CCOC1.C=CCBr.C=CCn1cc(C(=O)C(F)(F)F)cc1C(=O)OCC.C=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)cc1C(=O)OCC.C=CCn1cccc1C(=O)OCC.CCOC(=O)c1ccc[nH]1.Fc1ccc(-n2ncc3cc(Br)ccc32)cc1.[CH2-]CCC.[H-].[Li+].[Na+].
What is the InChIKey of lithium;sodium;5-bromo-1-(4-fluorophenyl)indazole;3-bromoprop-1-ene;butane;ethyl 1-prop-2-enylpyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-(2,2,2-trifluoroacetyl)pyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;hydride;oxolane?
The InChIKey is HVCBACLEXMZXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O3.C13H8BrFN2.C12H12F3NO3.C10H13NO2.C7H9NO2.C4H8O.C4H9.C3H5Br.Li.Na.H/c1-3-11-31-15-18(13-22(31)23(33)35-4-2)24(34,25(27,28)29)17-5-10-21-16(12-17)14-30-32(21)20-8-6-19(26)7-9-20;14-10-1-6-13-9(7-10)8-16-17(13)12-4-2-11(15)3-5-12;1-3-5-16-7-8(10(17)12(13,14)15)6-9(16)11(18)19-4-2;1-3-7-11-8-5-6-9(11)10(12)13-4-2;1-2-10-7(9)6-4-3-5-8-6;1-2-4-5-3-1;1-3-4-2;1-2-3-4;;;/h3,5-10,12-15,34H,1,4,11H2,2H3;1-8H;3,6-7H,1,4-5H2,2H3;3,5-6,8H,1,4,7H2,2H3;3-5,8H,2H2,1H3;1-4H2;1,3-4H2,2H3;2H,1,3H2;;;/q;;;;;;-1;;2*+1;-1.
What are the key properties of lithium;sodium;5-bromo-1-(4-fluorophenyl)indazole;3-bromoprop-1-ene;butane;ethyl 1-prop-2-enylpyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-(2,2,2-trifluoroacetyl)pyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;hydride;oxolane?
lithium;sodium;5-bromo-1-(4-fluorophenyl)indazole;3-bromoprop-1-ene;butane;ethyl 1-prop-2-enylpyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-(2,2,2-trifluoroacetyl)pyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;hydride;oxolane has a molecular weight of 1653.31 g/mol, XLogP of 12.80, 21 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;5-bromo-1-(4-fluorophenyl)indazole;3-bromoprop-1-ene;butane;ethyl 1-prop-2-enylpyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-(2,2,2-trifluoroacetyl)pyrrole-2-carboxylate;ethyl 1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate;hydride;oxolane is sourced from PubChem (CID 161337035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).