lithium;sodium;N-chlorohydroxylamine;4-(3-cyano-4-methoxyindol-1-yl)benzoic acid;ethyl 4-(3-cyano-4-methoxyindol-1-yl)benzoate;ethyl 4-fluorobenzoate;ethyl 4-(3-formyl-4-methoxyindol-1-yl)benzoate;4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;phosphoryl trichloride;formate;dihydroxide

C84H77Cl4FLiN8NaO21P- — CID 157325078

IUPAClithium;sodium;N-chlorohydroxylamine;4-(3-cyano-4-methoxyindol-1-yl)benzoic acid;ethyl 4-(3-cyano-4-methoxyindol-1-yl)benzoate;ethyl 4-fluorobenzoate;ethyl 4-(3-formyl-4-methoxyindol-1-yl)benzoate;4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;phosphoryl trichloride;formate;dihydroxide
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3c(OC)cccc32)cc1.CCOC(=O)c1ccc(-n2cc(C=O)c3c(OC)cccc32)cc1.CCOC(=O)c1ccc(F)cc1.COc1cccc2[nH]cc(C=O)c12.COc1cccc2[nH]ccc12.COc1cccc2c1c(C#N)cn2-c1ccc(C(=O)O)cc1.O=C[O-].O=P(Cl)(Cl)Cl.ONCl.[Li+].[Na+].[OH-].[OH-]
InChIInChI=1S/C19H16N2O3.C19H17NO4.C17H12N2O3.C10H9NO2.C9H9FO2.C9H9NO.CH2O2.Cl3OP.ClH2NO.Li.Na.2H2O/c1-3-24-19(22)13-7-9-15(10-8-13)21-12-14(11-20)18-16(21)5-4-6-17(18)23-2;1-3-24-19(22)13-7-9-15(10-8-13)20-11-14(12-21)18-16(20)5-4-6-17(18)23-2;1-22-15-4-2-3-14-16(15)12(9-18)10-19(14)13-7-5-11(6-8-13)17(20)21;1-13-9-4-2-3-8-10(9)7(6-12)5-11-8;1-2-12-9(11)7-3-5-8(10)6-4-7;1-11-9-4-2-3-8-7(9)5-6-10-8;2-1-3;1-5(2,3)4;1-2-3;;;;/h4-10,12H,3H2,1-2H3;4-12H,3H2,1-2H3;2-8,10H,1H3,(H,20,21);2-6,11H,1H3;3-6H,2H2,1H3;2-6,10H,1H3;1H,(H,2,3);;2-3H;;;2*1H2/q;;;;;;;;;2*+1;;/p-3
InChIKeyJLILJNMRILQSKV-UHFFFAOYSA-K
MW1756.29 g/mol
LogP11.64
Rot. Bonds17

About lithium;sodium;N-chlorohydroxylamine;4-(3-cyano-4-methoxyindol-1-yl)benzoic acid;ethyl 4-(3-cyano-4-methoxyindol-1-yl)benzoate;ethyl 4-fluorobenzoate;ethyl 4-(3-formyl-4-methoxyindol-1-yl)benzoate;4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;phosphoryl trichloride;formate;dihydroxide

lithium;sodium;N-chlorohydroxylamine;4-(3-cyano-4-methoxyindol-1-yl)benzoic acid;ethyl 4-(3-cyano-4-methoxyindol-1-yl)benzoate;ethyl 4-fluorobenzoate;ethyl 4-(3-formyl-4-methoxyindol-1-yl)benzoate;4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;phosphoryl trichloride;formate;dihydroxide (PubChem CID 157325078) has the molecular formula C84H77Cl4FLiN8NaO21P- and a molecular weight of 1756.29 g/mol. Its IUPAC name is lithium;sodium;N-chlorohydroxylamine;4-(3-cyano-4-methoxyindol-1-yl)benzoic acid;ethyl 4-(3-cyano-4-methoxyindol-1-yl)benzoate;ethyl 4-fluorobenzoate;ethyl 4-(3-formyl-4-methoxyindol-1-yl)benzoate;4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;phosphoryl trichloride;formate;dihydroxide.

Molecular Properties

Compound Namelithium;sodium;N-chlorohydroxylamine;4-(3-cyano-4-methoxyindol-1-yl)benzoic acid;ethyl 4-(3-cyano-4-methoxyindol-1-yl)benzoate;ethyl 4-fluorobenzoate;ethyl 4-(3-formyl-4-methoxyindol-1-yl)benzoate;4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;phosphoryl trichloride;formate;dihydroxide
PubChem CID157325078
Molecular FormulaC84H77Cl4FLiN8NaO21P-
Molecular Weight1756.29 g/mol
Exact Mass1753.37
IUPAC Namelithium;sodium;N-chlorohydroxylamine;4-(3-cyano-4-methoxyindol-1-yl)benzoic acid;ethyl 4-(3-cyano-4-methoxyindol-1-yl)benzoate;ethyl 4-fluorobenzoate;ethyl 4-(3-formyl-4-methoxyindol-1-yl)benzoate;4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;phosphoryl trichloride;formate;dihydroxide
SMILESCCOC(=O)c1ccc(-n2cc(C#N)c3c(OC)cccc32)cc1.CCOC(=O)c1ccc(-n2cc(C=O)c3c(OC)cccc32)cc1.CCOC(=O)c1ccc(F)cc1.COc1cccc2[nH]cc(C=O)c12.COc1cccc2[nH]ccc12.COc1cccc2c1c(C#N)cn2-c1ccc(C(=O)O)cc1.O=C[O-].O=P(Cl)(Cl)Cl.ONCl.[Li+].[Na+].[OH-].[OH-]
InChIInChI=1S/C19H16N2O3.C19H17NO4.C17H12N2O3.C10H9NO2.C9H9FO2.C9H9NO.CH2O2.Cl3OP.ClH2NO.Li.Na.2H2O/c1-3-24-19(22)13-7-9-15(10-8-13)21-12-14(11-20)18-16(21)5-4-6-17(18)23-2;1-3-24-19(22)13-7-9-15(10-8-13)20-11-14(12-21)18-16(20)5-4-6-17(18)23-2;1-22-15-4-2-3-14-16(15)12(9-18)10-19(14)13-7-5-11(6-8-13)17(20)21;1-13-9-4-2-3-8-10(9)7(6-12)5-11-8;1-2-12-9(11)7-3-5-8(10)6-4-7;1-11-9-4-2-3-8-7(9)5-6-10-8;2-1-3;1-5(2,3)4;1-2-3;;;;/h4-10,12H,3H2,1-2H3;4-12H,3H2,1-2H3;2-8,10H,1H3,(H,20,21);2-6,11H,1H3;3-6H,2H2,1H3;2-6,10H,1H3;1H,(H,2,3);;2-3H;;;2*1H2/q;;;;;;;;;2*+1;;/p-3
InChIKeyJLILJNMRILQSKV-UHFFFAOYSA-K
XLogP11.64
TPSA439.90 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001756.29
LogP ≤ 511.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze lithium;sodium;N-chlorohydroxylamine;4-(3-cyano-4-methoxyindol-1-yl)benzoic acid;ethyl 4-(3-cyano-4-methoxyindol-1-yl)benzoate;ethyl 4-fluorobenzoate;ethyl 4-(3-formyl-4-methoxyindol-1-yl)benzoate;4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;phosphoryl trichloride;formate;dihydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;sodium;N-chlorohydroxylamine;4-(3-cyano-4-methoxyindol-1-yl)benzoic acid;ethyl 4-(3-cyano-4-methoxyindol-1-yl)benzoate;ethyl 4-fluorobenzoate;ethyl 4-(3-formyl-4-methoxyindol-1-yl)benzoate;4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;phosphoryl trichloride;formate;dihydroxide?
The IUPAC name of lithium;sodium;N-chlorohydroxylamine;4-(3-cyano-4-methoxyindol-1-yl)benzoic acid;ethyl 4-(3-cyano-4-methoxyindol-1-yl)benzoate;ethyl 4-fluorobenzoate;ethyl 4-(3-formyl-4-methoxyindol-1-yl)benzoate;4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;phosphoryl trichloride;formate;dihydroxide (CID 157325078) is lithium;sodium;N-chlorohydroxylamine;4-(3-cyano-4-methoxyindol-1-yl)benzoic acid;ethyl 4-(3-cyano-4-methoxyindol-1-yl)benzoate;ethyl 4-fluorobenzoate;ethyl 4-(3-formyl-4-methoxyindol-1-yl)benzoate;4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;phosphoryl trichloride;formate;dihydroxide.
What is the SMILES notation for lithium;sodium;N-chlorohydroxylamine;4-(3-cyano-4-methoxyindol-1-yl)benzoic acid;ethyl 4-(3-cyano-4-methoxyindol-1-yl)benzoate;ethyl 4-fluorobenzoate;ethyl 4-(3-formyl-4-methoxyindol-1-yl)benzoate;4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;phosphoryl trichloride;formate;dihydroxide?
The canonical SMILES for lithium;sodium;N-chlorohydroxylamine;4-(3-cyano-4-methoxyindol-1-yl)benzoic acid;ethyl 4-(3-cyano-4-methoxyindol-1-yl)benzoate;ethyl 4-fluorobenzoate;ethyl 4-(3-formyl-4-methoxyindol-1-yl)benzoate;4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;phosphoryl trichloride;formate;dihydroxide is CCOC(=O)c1ccc(-n2cc(C#N)c3c(OC)cccc32)cc1.CCOC(=O)c1ccc(-n2cc(C=O)c3c(OC)cccc32)cc1.CCOC(=O)c1ccc(F)cc1.COc1cccc2[nH]cc(C=O)c12.COc1cccc2[nH]ccc12.COc1cccc2c1c(C#N)cn2-c1ccc(C(=O)O)cc1.O=C[O-].O=P(Cl)(Cl)Cl.ONCl.[Li+].[Na+].[OH-].[OH-].
What is the InChIKey of lithium;sodium;N-chlorohydroxylamine;4-(3-cyano-4-methoxyindol-1-yl)benzoic acid;ethyl 4-(3-cyano-4-methoxyindol-1-yl)benzoate;ethyl 4-fluorobenzoate;ethyl 4-(3-formyl-4-methoxyindol-1-yl)benzoate;4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;phosphoryl trichloride;formate;dihydroxide?
The InChIKey is JLILJNMRILQSKV-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H16N2O3.C19H17NO4.C17H12N2O3.C10H9NO2.C9H9FO2.C9H9NO.CH2O2.Cl3OP.ClH2NO.Li.Na.2H2O/c1-3-24-19(22)13-7-9-15(10-8-13)21-12-14(11-20)18-16(21)5-4-6-17(18)23-2;1-3-24-19(22)13-7-9-15(10-8-13)20-11-14(12-21)18-16(20)5-4-6-17(18)23-2;1-22-15-4-2-3-14-16(15)12(9-18)10-19(14)13-7-5-11(6-8-13)17(20)21;1-13-9-4-2-3-8-10(9)7(6-12)5-11-8;1-2-12-9(11)7-3-5-8(10)6-4-7;1-11-9-4-2-3-8-7(9)5-6-10-8;2-1-3;1-5(2,3)4;1-2-3;;;;/h4-10,12H,3H2,1-2H3;4-12H,3H2,1-2H3;2-8,10H,1H3,(H,20,21);2-6,11H,1H3;3-6H,2H2,1H3;2-6,10H,1H3;1H,(H,2,3);;2-3H;;;2*1H2/q;;;;;;;;;2*+1;;/p-3.
What are the key properties of lithium;sodium;N-chlorohydroxylamine;4-(3-cyano-4-methoxyindol-1-yl)benzoic acid;ethyl 4-(3-cyano-4-methoxyindol-1-yl)benzoate;ethyl 4-fluorobenzoate;ethyl 4-(3-formyl-4-methoxyindol-1-yl)benzoate;4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;phosphoryl trichloride;formate;dihydroxide?
lithium;sodium;N-chlorohydroxylamine;4-(3-cyano-4-methoxyindol-1-yl)benzoic acid;ethyl 4-(3-cyano-4-methoxyindol-1-yl)benzoate;ethyl 4-fluorobenzoate;ethyl 4-(3-formyl-4-methoxyindol-1-yl)benzoate;4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;phosphoryl trichloride;formate;dihydroxide has a molecular weight of 1756.29 g/mol, XLogP of 11.64, 17 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;N-chlorohydroxylamine;4-(3-cyano-4-methoxyindol-1-yl)benzoic acid;ethyl 4-(3-cyano-4-methoxyindol-1-yl)benzoate;ethyl 4-fluorobenzoate;ethyl 4-(3-formyl-4-methoxyindol-1-yl)benzoate;4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;phosphoryl trichloride;formate;dihydroxide is sourced from PubChem (CID 157325078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).