potassium;2-bromo-4-fluorobenzaldehyde;carbanide;carbon monoxide;4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylic acid;ethane;ethyl (Z)-2-azido-3-(2-bromo-4-fluorophenyl)prop-2-enoate;ethyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;ethyl 4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylate;ethyl 4-ethenyl-6-fluoro-1H-indole-2-carboxylate;ethyl 6-fluoro-4-formyl-1H-indole-2-carboxylate;formonitrile;methane;methylphosphane

C83H79Br3F11KN9O15P — CID 158621644

IUPACpotassium;2-bromo-4-fluorobenzaldehyde;carbanide;carbon monoxide;4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylic acid;ethane;ethyl (Z)-2-azido-3-(2-bromo-4-fluorophenyl)prop-2-enoate;ethyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;ethyl 4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylate;ethyl 4-ethenyl-6-fluoro-1H-indole-2-carboxylate;ethyl 6-fluoro-4-formyl-1H-indole-2-carboxylate;formonitrile;methane;methylphosphane
SMILESC.C#N.C=Cc1cc(F)cc2[nH]c(C(=O)OCC)cc12.CC.CCOC(=O)/C(=C/c1ccc(F)cc1Br)N=[N+]=[N-].CCOC(=O)c1cc2c(Br)cc(F)cc2[nH]1.CCOC(=O)c1cc2c(C(F)F)cc(F)cc2[nH]1.CCOC(=O)c1cc2c(C=O)cc(F)cc2[nH]1.CP.O=C(O)c1cc2c(C(F)F)cc(F)cc2[nH]1.O=Cc1ccc(F)cc1Br.[C-]#[O+].[CH3-].[K+]
InChIInChI=1S/C13H12FNO2.C12H10F3NO2.C12H10FNO3.C11H9BrFN3O2.C11H9BrFNO2.C10H6F3NO2.C7H4BrFO.C2H6.CHN.CO.CH5P.CH4.CH3.K/c1-3-8-5-9(14)6-11-10(8)7-12(15-11)13(16)17-4-2;1-2-18-12(17)10-5-7-8(11(14)15)3-6(13)4-9(7)16-10;1-2-17-12(16)11-5-9-7(6-15)3-8(13)4-10(9)14-11;1-2-18-11(17)10(15-16-14)5-7-3-4-8(13)6-9(7)12;1-2-16-11(15)10-5-7-8(12)3-6(13)4-9(7)14-10;11-4-1-6(9(12)13)5-3-8(10(15)16)14-7(5)2-4;8-7-3-6(9)2-1-5(7)4-10;4*1-2;;;/h3,5-7,15H,1,4H2,2H3;3-5,11,16H,2H2,1H3;3-6,14H,2H2,1H3;3-6H,2H2,1H3;3-5,14H,2H2,1H3;1-3,9,14H,(H,15,16);1-4H;1-2H3;1H;;2H2,1H3;1H4;1H3;/q;;;;;;;;;;;;-1;+1/b;;;10-5-;;;;;;;;;;
InChIKeyMZDCANCQTDERHN-HLLSYLOWSA-N
MW1961.35 g/mol
LogP20.95
Rot. Bonds18

About potassium;2-bromo-4-fluorobenzaldehyde;carbanide;carbon monoxide;4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylic acid;ethane;ethyl (Z)-2-azido-3-(2-bromo-4-fluorophenyl)prop-2-enoate;ethyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;ethyl 4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylate;ethyl 4-ethenyl-6-fluoro-1H-indole-2-carboxylate;ethyl 6-fluoro-4-formyl-1H-indole-2-carboxylate;formonitrile;methane;methylphosphane

potassium;2-bromo-4-fluorobenzaldehyde;carbanide;carbon monoxide;4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylic acid;ethane;ethyl (Z)-2-azido-3-(2-bromo-4-fluorophenyl)prop-2-enoate;ethyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;ethyl 4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylate;ethyl 4-ethenyl-6-fluoro-1H-indole-2-carboxylate;ethyl 6-fluoro-4-formyl-1H-indole-2-carboxylate;formonitrile;methane;methylphosphane (PubChem CID 158621644) has the molecular formula C83H79Br3F11KN9O15P and a molecular weight of 1961.35 g/mol. Its IUPAC name is potassium;2-bromo-4-fluorobenzaldehyde;carbanide;carbon monoxide;4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylic acid;ethane;ethyl (Z)-2-azido-3-(2-bromo-4-fluorophenyl)prop-2-enoate;ethyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;ethyl 4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylate;ethyl 4-ethenyl-6-fluoro-1H-indole-2-carboxylate;ethyl 6-fluoro-4-formyl-1H-indole-2-carboxylate;formonitrile;methane;methylphosphane.

Molecular Properties

Compound Namepotassium;2-bromo-4-fluorobenzaldehyde;carbanide;carbon monoxide;4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylic acid;ethane;ethyl (Z)-2-azido-3-(2-bromo-4-fluorophenyl)prop-2-enoate;ethyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;ethyl 4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylate;ethyl 4-ethenyl-6-fluoro-1H-indole-2-carboxylate;ethyl 6-fluoro-4-formyl-1H-indole-2-carboxylate;formonitrile;methane;methylphosphane
PubChem CID158621644
Molecular FormulaC83H79Br3F11KN9O15P
Molecular Weight1961.35 g/mol
Exact Mass1957.24
IUPAC Namepotassium;2-bromo-4-fluorobenzaldehyde;carbanide;carbon monoxide;4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylic acid;ethane;ethyl (Z)-2-azido-3-(2-bromo-4-fluorophenyl)prop-2-enoate;ethyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;ethyl 4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylate;ethyl 4-ethenyl-6-fluoro-1H-indole-2-carboxylate;ethyl 6-fluoro-4-formyl-1H-indole-2-carboxylate;formonitrile;methane;methylphosphane
SMILESC.C#N.C=Cc1cc(F)cc2[nH]c(C(=O)OCC)cc12.CC.CCOC(=O)/C(=C/c1ccc(F)cc1Br)N=[N+]=[N-].CCOC(=O)c1cc2c(Br)cc(F)cc2[nH]1.CCOC(=O)c1cc2c(C(F)F)cc(F)cc2[nH]1.CCOC(=O)c1cc2c(C=O)cc(F)cc2[nH]1.CP.O=C(O)c1cc2c(C(F)F)cc(F)cc2[nH]1.O=Cc1ccc(F)cc1Br.[C-]#[O+].[CH3-].[K+]
InChIInChI=1S/C13H12FNO2.C12H10F3NO2.C12H10FNO3.C11H9BrFN3O2.C11H9BrFNO2.C10H6F3NO2.C7H4BrFO.C2H6.CHN.CO.CH5P.CH4.CH3.K/c1-3-8-5-9(14)6-11-10(8)7-12(15-11)13(16)17-4-2;1-2-18-12(17)10-5-7-8(11(14)15)3-6(13)4-9(7)16-10;1-2-17-12(16)11-5-9-7(6-15)3-8(13)4-10(9)14-11;1-2-18-11(17)10(15-16-14)5-7-3-4-8(13)6-9(7)12;1-2-16-11(15)10-5-7-8(12)3-6(13)4-9(7)14-10;11-4-1-6(9(12)13)5-3-8(10(15)16)14-7(5)2-4;8-7-3-6(9)2-1-5(7)4-10;4*1-2;;;/h3,5-7,15H,1,4H2,2H3;3-5,11,16H,2H2,1H3;3-6,14H,2H2,1H3;3-6H,2H2,1H3;3-5,14H,2H2,1H3;1-3,9,14H,(H,15,16);1-4H;1-2H3;1H;;2H2,1H3;1H4;1H3;/q;;;;;;;;;;;;-1;+1/b;;;10-5-;;;;;;;;;;
InChIKeyMZDCANCQTDERHN-HLLSYLOWSA-N
XLogP20.95
TPSA374.34 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001961.35
LogP ≤ 520.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze potassium;2-bromo-4-fluorobenzaldehyde;carbanide;carbon monoxide;4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylic acid;ethane;ethyl (Z)-2-azido-3-(2-bromo-4-fluorophenyl)prop-2-enoate;ethyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;ethyl 4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylate;ethyl 4-ethenyl-6-fluoro-1H-indole-2-carboxylate;ethyl 6-fluoro-4-formyl-1H-indole-2-carboxylate;formonitrile;methane;methylphosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;2-bromo-4-fluorobenzaldehyde;carbanide;carbon monoxide;4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylic acid;ethane;ethyl (Z)-2-azido-3-(2-bromo-4-fluorophenyl)prop-2-enoate;ethyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;ethyl 4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylate;ethyl 4-ethenyl-6-fluoro-1H-indole-2-carboxylate;ethyl 6-fluoro-4-formyl-1H-indole-2-carboxylate;formonitrile;methane;methylphosphane?
The IUPAC name of potassium;2-bromo-4-fluorobenzaldehyde;carbanide;carbon monoxide;4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylic acid;ethane;ethyl (Z)-2-azido-3-(2-bromo-4-fluorophenyl)prop-2-enoate;ethyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;ethyl 4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylate;ethyl 4-ethenyl-6-fluoro-1H-indole-2-carboxylate;ethyl 6-fluoro-4-formyl-1H-indole-2-carboxylate;formonitrile;methane;methylphosphane (CID 158621644) is potassium;2-bromo-4-fluorobenzaldehyde;carbanide;carbon monoxide;4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylic acid;ethane;ethyl (Z)-2-azido-3-(2-bromo-4-fluorophenyl)prop-2-enoate;ethyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;ethyl 4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylate;ethyl 4-ethenyl-6-fluoro-1H-indole-2-carboxylate;ethyl 6-fluoro-4-formyl-1H-indole-2-carboxylate;formonitrile;methane;methylphosphane.
What is the SMILES notation for potassium;2-bromo-4-fluorobenzaldehyde;carbanide;carbon monoxide;4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylic acid;ethane;ethyl (Z)-2-azido-3-(2-bromo-4-fluorophenyl)prop-2-enoate;ethyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;ethyl 4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylate;ethyl 4-ethenyl-6-fluoro-1H-indole-2-carboxylate;ethyl 6-fluoro-4-formyl-1H-indole-2-carboxylate;formonitrile;methane;methylphosphane?
The canonical SMILES for potassium;2-bromo-4-fluorobenzaldehyde;carbanide;carbon monoxide;4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylic acid;ethane;ethyl (Z)-2-azido-3-(2-bromo-4-fluorophenyl)prop-2-enoate;ethyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;ethyl 4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylate;ethyl 4-ethenyl-6-fluoro-1H-indole-2-carboxylate;ethyl 6-fluoro-4-formyl-1H-indole-2-carboxylate;formonitrile;methane;methylphosphane is C.C#N.C=Cc1cc(F)cc2[nH]c(C(=O)OCC)cc12.CC.CCOC(=O)/C(=C/c1ccc(F)cc1Br)N=[N+]=[N-].CCOC(=O)c1cc2c(Br)cc(F)cc2[nH]1.CCOC(=O)c1cc2c(C(F)F)cc(F)cc2[nH]1.CCOC(=O)c1cc2c(C=O)cc(F)cc2[nH]1.CP.O=C(O)c1cc2c(C(F)F)cc(F)cc2[nH]1.O=Cc1ccc(F)cc1Br.[C-]#[O+].[CH3-].[K+].
What is the InChIKey of potassium;2-bromo-4-fluorobenzaldehyde;carbanide;carbon monoxide;4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylic acid;ethane;ethyl (Z)-2-azido-3-(2-bromo-4-fluorophenyl)prop-2-enoate;ethyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;ethyl 4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylate;ethyl 4-ethenyl-6-fluoro-1H-indole-2-carboxylate;ethyl 6-fluoro-4-formyl-1H-indole-2-carboxylate;formonitrile;methane;methylphosphane?
The InChIKey is MZDCANCQTDERHN-HLLSYLOWSA-N. The full InChI is InChI=1S/C13H12FNO2.C12H10F3NO2.C12H10FNO3.C11H9BrFN3O2.C11H9BrFNO2.C10H6F3NO2.C7H4BrFO.C2H6.CHN.CO.CH5P.CH4.CH3.K/c1-3-8-5-9(14)6-11-10(8)7-12(15-11)13(16)17-4-2;1-2-18-12(17)10-5-7-8(11(14)15)3-6(13)4-9(7)16-10;1-2-17-12(16)11-5-9-7(6-15)3-8(13)4-10(9)14-11;1-2-18-11(17)10(15-16-14)5-7-3-4-8(13)6-9(7)12;1-2-16-11(15)10-5-7-8(12)3-6(13)4-9(7)14-10;11-4-1-6(9(12)13)5-3-8(10(15)16)14-7(5)2-4;8-7-3-6(9)2-1-5(7)4-10;4*1-2;;;/h3,5-7,15H,1,4H2,2H3;3-5,11,16H,2H2,1H3;3-6,14H,2H2,1H3;3-6H,2H2,1H3;3-5,14H,2H2,1H3;1-3,9,14H,(H,15,16);1-4H;1-2H3;1H;;2H2,1H3;1H4;1H3;/q;;;;;;;;;;;;-1;+1/b;;;10-5-;;;;;;;;;;.
What are the key properties of potassium;2-bromo-4-fluorobenzaldehyde;carbanide;carbon monoxide;4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylic acid;ethane;ethyl (Z)-2-azido-3-(2-bromo-4-fluorophenyl)prop-2-enoate;ethyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;ethyl 4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylate;ethyl 4-ethenyl-6-fluoro-1H-indole-2-carboxylate;ethyl 6-fluoro-4-formyl-1H-indole-2-carboxylate;formonitrile;methane;methylphosphane?
potassium;2-bromo-4-fluorobenzaldehyde;carbanide;carbon monoxide;4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylic acid;ethane;ethyl (Z)-2-azido-3-(2-bromo-4-fluorophenyl)prop-2-enoate;ethyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;ethyl 4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylate;ethyl 4-ethenyl-6-fluoro-1H-indole-2-carboxylate;ethyl 6-fluoro-4-formyl-1H-indole-2-carboxylate;formonitrile;methane;methylphosphane has a molecular weight of 1961.35 g/mol, XLogP of 20.95, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-bromo-4-fluorobenzaldehyde;carbanide;carbon monoxide;4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylic acid;ethane;ethyl (Z)-2-azido-3-(2-bromo-4-fluorophenyl)prop-2-enoate;ethyl 4-bromo-6-fluoro-1H-indole-2-carboxylate;ethyl 4-(difluoromethyl)-6-fluoro-1H-indole-2-carboxylate;ethyl 4-ethenyl-6-fluoro-1H-indole-2-carboxylate;ethyl 6-fluoro-4-formyl-1H-indole-2-carboxylate;formonitrile;methane;methylphosphane is sourced from PubChem (CID 158621644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).