sodium;4-bromoaniline;3-(5-bromo-2-carboxy-1H-indol-3-yl)propylazanium;4-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid;ethyl 5-bromo-3-(4-ethoxy-4-oxobutyl)-1H-indole-2-carboxylate;ethyl 5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate;ethyl 1-[(4-bromophenyl)diazenyl]-2-oxocyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;sulfuric acid;chloride;nitrite;hydrochloride

C110H136Br7Cl2N12NaO30S — CID 158709469

IUPACsodium;4-bromoaniline;3-(5-bromo-2-carboxy-1H-indol-3-yl)propylazanium;4-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid;ethyl 5-bromo-3-(4-ethoxy-4-oxobutyl)-1H-indole-2-carboxylate;ethyl 5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate;ethyl 1-[(4-bromophenyl)diazenyl]-2-oxocyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;sulfuric acid;chloride;nitrite;hydrochloride
SMILESCC(C)(C)OC(=O)NCCCc1c(C(=O)O)[nH]c2ccc(Br)cc12.CCOC(=O)C1(/N=N/c2ccc(Br)cc2)CCCCC1=O.CCOC(=O)C1CCCCC1=O.CCOC(=O)CCCc1c(C(=O)OCC)[nH]c2ccc(Br)cc12.CCOC(=O)c1[nH]c2ccc(Br)cc2c1CCCC(=O)O.CCOC(=O)c1[nH]c2ccc(Br)cc2c1CCCNC(=O)OC(C)(C)C.Cl.Nc1ccc(Br)cc1.O=N[O-].O=S(=O)(O)O.[Cl-].[NH3+]CCCc1c(C(=O)O)[nH]c2ccc(Br)cc12.[Na+]
InChIInChI=1S/C19H25BrN2O4.C17H21BrN2O4.C17H20BrNO4.C15H17BrN2O3.C15H16BrNO4.C12H13BrN2O2.C9H14O3.C6H6BrN.2ClH.HNO2.Na.H2O4S/c1-5-25-17(23)16-13(14-11-12(20)8-9-15(14)22-16)7-6-10-21-18(24)26-19(2,3)4;1-17(2,3)24-16(23)19-8-4-5-11-12-9-10(18)6-7-13(12)20-14(11)15(21)22;1-3-22-15(20)7-5-6-12-13-10-11(18)8-9-14(13)19-16(12)17(21)23-4-2;1-2-21-14(20)15(10-4-3-5-13(15)19)18-17-12-8-6-11(16)7-9-12;1-2-21-15(20)14-10(4-3-5-13(18)19)11-8-9(16)6-7-12(11)17-14;13-7-3-4-10-9(6-7)8(2-1-5-14)11(15-10)12(16)17;1-2-12-9(11)7-5-3-4-6-8(7)10;7-5-1-3-6(8)4-2-5;;;2-1-3;;1-5(2,3)4/h8-9,11,22H,5-7,10H2,1-4H3,(H,21,24);6-7,9,20H,4-5,8H2,1-3H3,(H,19,23)(H,21,22);8-10,19H,3-7H2,1-2H3;6-9H,2-5,10H2,1H3;6-8,17H,2-5H2,1H3,(H,18,19);3-4,6,15H,1-2,5,14H2,(H,16,17);7H,2-6H2,1H3;1-4H,8H2;2*1H;(H,2,3);;(H2,1,2,3,4)/q;;;;;;;;;;;+1;/p-1/b;;;18-17+;;;;;;;;;
InChIKeyXYCLDQFRTWEVPE-ROIAKRMFSA-M
MW2791.64 g/mol
LogP19.31
Rot. Bonds34

About sodium;4-bromoaniline;3-(5-bromo-2-carboxy-1H-indol-3-yl)propylazanium;4-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid;ethyl 5-bromo-3-(4-ethoxy-4-oxobutyl)-1H-indole-2-carboxylate;ethyl 5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate;ethyl 1-[(4-bromophenyl)diazenyl]-2-oxocyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;sulfuric acid;chloride;nitrite;hydrochloride

sodium;4-bromoaniline;3-(5-bromo-2-carboxy-1H-indol-3-yl)propylazanium;4-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid;ethyl 5-bromo-3-(4-ethoxy-4-oxobutyl)-1H-indole-2-carboxylate;ethyl 5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate;ethyl 1-[(4-bromophenyl)diazenyl]-2-oxocyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;sulfuric acid;chloride;nitrite;hydrochloride (PubChem CID 158709469) has the molecular formula C110H136Br7Cl2N12NaO30S and a molecular weight of 2791.64 g/mol. Its IUPAC name is sodium;4-bromoaniline;3-(5-bromo-2-carboxy-1H-indol-3-yl)propylazanium;4-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid;ethyl 5-bromo-3-(4-ethoxy-4-oxobutyl)-1H-indole-2-carboxylate;ethyl 5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate;ethyl 1-[(4-bromophenyl)diazenyl]-2-oxocyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;sulfuric acid;chloride;nitrite;hydrochloride.

Molecular Properties

Compound Namesodium;4-bromoaniline;3-(5-bromo-2-carboxy-1H-indol-3-yl)propylazanium;4-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid;ethyl 5-bromo-3-(4-ethoxy-4-oxobutyl)-1H-indole-2-carboxylate;ethyl 5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate;ethyl 1-[(4-bromophenyl)diazenyl]-2-oxocyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;sulfuric acid;chloride;nitrite;hydrochloride
PubChem CID158709469
Molecular FormulaC110H136Br7Cl2N12NaO30S
Molecular Weight2791.64 g/mol
Exact Mass2782.28
IUPAC Namesodium;4-bromoaniline;3-(5-bromo-2-carboxy-1H-indol-3-yl)propylazanium;4-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid;ethyl 5-bromo-3-(4-ethoxy-4-oxobutyl)-1H-indole-2-carboxylate;ethyl 5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate;ethyl 1-[(4-bromophenyl)diazenyl]-2-oxocyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;sulfuric acid;chloride;nitrite;hydrochloride
SMILESCC(C)(C)OC(=O)NCCCc1c(C(=O)O)[nH]c2ccc(Br)cc12.CCOC(=O)C1(/N=N/c2ccc(Br)cc2)CCCCC1=O.CCOC(=O)C1CCCCC1=O.CCOC(=O)CCCc1c(C(=O)OCC)[nH]c2ccc(Br)cc12.CCOC(=O)c1[nH]c2ccc(Br)cc2c1CCCC(=O)O.CCOC(=O)c1[nH]c2ccc(Br)cc2c1CCCNC(=O)OC(C)(C)C.Cl.Nc1ccc(Br)cc1.O=N[O-].O=S(=O)(O)O.[Cl-].[NH3+]CCCc1c(C(=O)O)[nH]c2ccc(Br)cc12.[Na+]
InChIInChI=1S/C19H25BrN2O4.C17H21BrN2O4.C17H20BrNO4.C15H17BrN2O3.C15H16BrNO4.C12H13BrN2O2.C9H14O3.C6H6BrN.2ClH.HNO2.Na.H2O4S/c1-5-25-17(23)16-13(14-11-12(20)8-9-15(14)22-16)7-6-10-21-18(24)26-19(2,3)4;1-17(2,3)24-16(23)19-8-4-5-11-12-9-10(18)6-7-13(12)20-14(11)15(21)22;1-3-22-15(20)7-5-6-12-13-10-11(18)8-9-14(13)19-16(12)17(21)23-4-2;1-2-21-14(20)15(10-4-3-5-13(15)19)18-17-12-8-6-11(16)7-9-12;1-2-21-15(20)14-10(4-3-5-13(18)19)11-8-9(16)6-7-12(11)17-14;13-7-3-4-10-9(6-7)8(2-1-5-14)11(15-10)12(16)17;1-2-12-9(11)7-5-3-4-6-8(7)10;7-5-1-3-6(8)4-2-5;;;2-1-3;;1-5(2,3)4/h8-9,11,22H,5-7,10H2,1-4H3,(H,21,24);6-7,9,20H,4-5,8H2,1-3H3,(H,19,23)(H,21,22);8-10,19H,3-7H2,1-2H3;6-9H,2-5,10H2,1H3;6-8,17H,2-5H2,1H3,(H,18,19);3-4,6,15H,1-2,5,14H2,(H,16,17);7H,2-6H2,1H3;1-4H,8H2;2*1H;(H,2,3);;(H2,1,2,3,4)/q;;;;;;;;;;;+1;/p-1/b;;;18-17+;;;;;;;;;
InChIKeyXYCLDQFRTWEVPE-ROIAKRMFSA-M
XLogP19.31
TPSA664.92 Ų
H-Bond Donors14
H-Bond Acceptors29
Rotatable Bonds34
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002791.64
LogP ≤ 519.31
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze sodium;4-bromoaniline;3-(5-bromo-2-carboxy-1H-indol-3-yl)propylazanium;4-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid;ethyl 5-bromo-3-(4-ethoxy-4-oxobutyl)-1H-indole-2-carboxylate;ethyl 5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate;ethyl 1-[(4-bromophenyl)diazenyl]-2-oxocyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;sulfuric acid;chloride;nitrite;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;4-bromoaniline;3-(5-bromo-2-carboxy-1H-indol-3-yl)propylazanium;4-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid;ethyl 5-bromo-3-(4-ethoxy-4-oxobutyl)-1H-indole-2-carboxylate;ethyl 5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate;ethyl 1-[(4-bromophenyl)diazenyl]-2-oxocyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;sulfuric acid;chloride;nitrite;hydrochloride?
The IUPAC name of sodium;4-bromoaniline;3-(5-bromo-2-carboxy-1H-indol-3-yl)propylazanium;4-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid;ethyl 5-bromo-3-(4-ethoxy-4-oxobutyl)-1H-indole-2-carboxylate;ethyl 5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate;ethyl 1-[(4-bromophenyl)diazenyl]-2-oxocyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;sulfuric acid;chloride;nitrite;hydrochloride (CID 158709469) is sodium;4-bromoaniline;3-(5-bromo-2-carboxy-1H-indol-3-yl)propylazanium;4-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid;ethyl 5-bromo-3-(4-ethoxy-4-oxobutyl)-1H-indole-2-carboxylate;ethyl 5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate;ethyl 1-[(4-bromophenyl)diazenyl]-2-oxocyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;sulfuric acid;chloride;nitrite;hydrochloride.
What is the SMILES notation for sodium;4-bromoaniline;3-(5-bromo-2-carboxy-1H-indol-3-yl)propylazanium;4-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid;ethyl 5-bromo-3-(4-ethoxy-4-oxobutyl)-1H-indole-2-carboxylate;ethyl 5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate;ethyl 1-[(4-bromophenyl)diazenyl]-2-oxocyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;sulfuric acid;chloride;nitrite;hydrochloride?
The canonical SMILES for sodium;4-bromoaniline;3-(5-bromo-2-carboxy-1H-indol-3-yl)propylazanium;4-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid;ethyl 5-bromo-3-(4-ethoxy-4-oxobutyl)-1H-indole-2-carboxylate;ethyl 5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate;ethyl 1-[(4-bromophenyl)diazenyl]-2-oxocyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;sulfuric acid;chloride;nitrite;hydrochloride is CC(C)(C)OC(=O)NCCCc1c(C(=O)O)[nH]c2ccc(Br)cc12.CCOC(=O)C1(/N=N/c2ccc(Br)cc2)CCCCC1=O.CCOC(=O)C1CCCCC1=O.CCOC(=O)CCCc1c(C(=O)OCC)[nH]c2ccc(Br)cc12.CCOC(=O)c1[nH]c2ccc(Br)cc2c1CCCC(=O)O.CCOC(=O)c1[nH]c2ccc(Br)cc2c1CCCNC(=O)OC(C)(C)C.Cl.Nc1ccc(Br)cc1.O=N[O-].O=S(=O)(O)O.[Cl-].[NH3+]CCCc1c(C(=O)O)[nH]c2ccc(Br)cc12.[Na+].
What is the InChIKey of sodium;4-bromoaniline;3-(5-bromo-2-carboxy-1H-indol-3-yl)propylazanium;4-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid;ethyl 5-bromo-3-(4-ethoxy-4-oxobutyl)-1H-indole-2-carboxylate;ethyl 5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate;ethyl 1-[(4-bromophenyl)diazenyl]-2-oxocyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;sulfuric acid;chloride;nitrite;hydrochloride?
The InChIKey is XYCLDQFRTWEVPE-ROIAKRMFSA-M. The full InChI is InChI=1S/C19H25BrN2O4.C17H21BrN2O4.C17H20BrNO4.C15H17BrN2O3.C15H16BrNO4.C12H13BrN2O2.C9H14O3.C6H6BrN.2ClH.HNO2.Na.H2O4S/c1-5-25-17(23)16-13(14-11-12(20)8-9-15(14)22-16)7-6-10-21-18(24)26-19(2,3)4;1-17(2,3)24-16(23)19-8-4-5-11-12-9-10(18)6-7-13(12)20-14(11)15(21)22;1-3-22-15(20)7-5-6-12-13-10-11(18)8-9-14(13)19-16(12)17(21)23-4-2;1-2-21-14(20)15(10-4-3-5-13(15)19)18-17-12-8-6-11(16)7-9-12;1-2-21-15(20)14-10(4-3-5-13(18)19)11-8-9(16)6-7-12(11)17-14;13-7-3-4-10-9(6-7)8(2-1-5-14)11(15-10)12(16)17;1-2-12-9(11)7-5-3-4-6-8(7)10;7-5-1-3-6(8)4-2-5;;;2-1-3;;1-5(2,3)4/h8-9,11,22H,5-7,10H2,1-4H3,(H,21,24);6-7,9,20H,4-5,8H2,1-3H3,(H,19,23)(H,21,22);8-10,19H,3-7H2,1-2H3;6-9H,2-5,10H2,1H3;6-8,17H,2-5H2,1H3,(H,18,19);3-4,6,15H,1-2,5,14H2,(H,16,17);7H,2-6H2,1H3;1-4H,8H2;2*1H;(H,2,3);;(H2,1,2,3,4)/q;;;;;;;;;;;+1;/p-1/b;;;18-17+;;;;;;;;;.
What are the key properties of sodium;4-bromoaniline;3-(5-bromo-2-carboxy-1H-indol-3-yl)propylazanium;4-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid;ethyl 5-bromo-3-(4-ethoxy-4-oxobutyl)-1H-indole-2-carboxylate;ethyl 5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate;ethyl 1-[(4-bromophenyl)diazenyl]-2-oxocyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;sulfuric acid;chloride;nitrite;hydrochloride?
sodium;4-bromoaniline;3-(5-bromo-2-carboxy-1H-indol-3-yl)propylazanium;4-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid;ethyl 5-bromo-3-(4-ethoxy-4-oxobutyl)-1H-indole-2-carboxylate;ethyl 5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate;ethyl 1-[(4-bromophenyl)diazenyl]-2-oxocyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;sulfuric acid;chloride;nitrite;hydrochloride has a molecular weight of 2791.64 g/mol, XLogP of 19.31, 34 rotatable bonds, 14 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-bromoaniline;3-(5-bromo-2-carboxy-1H-indol-3-yl)propylazanium;4-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)butanoic acid;5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylic acid;ethyl 5-bromo-3-(4-ethoxy-4-oxobutyl)-1H-indole-2-carboxylate;ethyl 5-bromo-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-2-carboxylate;ethyl 1-[(4-bromophenyl)diazenyl]-2-oxocyclohexane-1-carboxylate;ethyl 2-oxocyclohexane-1-carboxylate;sulfuric acid;chloride;nitrite;hydrochloride is sourced from PubChem (CID 158709469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).