sodium;1-(4-benzoylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-chloro-4-(chloromethylsulfanyl)benzene;4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridine;methyl 2-chloro-2-oxoacetate;methyl 2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;methyl 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;molecular chlorine;phenyl(piperazin-1-yl)methanone;iodide

C98H93Cl7IN24NaO17S3 — CID 161366323

About sodium;1-(4-benzoylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-chloro-4-(chloromethylsulfanyl)benzene;4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridine;methyl 2-chloro-2-oxoacetate;methyl 2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;methyl 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;molecular chlorine;phenyl(piperazin-1-yl)methanone;iodide

sodium;1-(4-benzoylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-chloro-4-(chloromethylsulfanyl)benzene;4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridine;methyl 2-chloro-2-oxoacetate;methyl 2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;methyl 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;molecular chlorine;phenyl(piperazin-1-yl)methanone;iodide (PubChem CID 161366323) has the molecular formula C98H93Cl7IN24NaO17S3 and a molecular weight of 2373.24 g/mol. Its IUPAC name is sodium;1-(4-benzoylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-chloro-4-(chloromethylsulfanyl)benzene;4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridine;methyl 2-chloro-2-oxoacetate;methyl 2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;methyl 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;molecular chlorine;phenyl(piperazin-1-yl)methanone;iodide.

Molecular Properties

• Compound Name: sodium;1-(4-benzoylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-chloro-4-(chloromethylsulfanyl)benzene;4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridine;methyl 2-chloro-2-oxoacetate;methyl 2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;methyl 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;molecular chlorine;phenyl(piperazin-1-yl)methanone;iodide
• PubChem CID: 161366323
• Molecular Formula: C98H93Cl7IN24NaO17S3
• Molecular Weight: 2373.24 g/mol
• Exact Mass: 2368.31
• IUPAC Name: sodium;1-(4-benzoylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-chloro-4-(chloromethylsulfanyl)benzene;4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridine;methyl 2-chloro-2-oxoacetate;methyl 2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;methyl 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;molecular chlorine;phenyl(piperazin-1-yl)methanone;iodide
• SMILES: COC(=O)C(=O)Cl.COC(=O)C(=O)c1c[nH]c2c(-n3cnc(C)n3)ncc(OC)c12.COC(=O)C(=O)c1cn(CSc2ccc(Cl)cc2)c2c(-n3cnc(C)n3)ncc(OC)c12.COc1cnc(-n2cnc(C)n2)c2[nH]ccc12.COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2CSc1ccc(Cl)cc1.ClCSc1ccc(Cl)cc1.ClCl.O=C(c1ccccc1)N1CCNCC1.[I-].[Na+]
• InChI: InChI=1S/C31H28ClN7O4S.C21H18ClN5O4S.C14H13N5O4.C11H11N5O.C11H14N2O.C7H6Cl2S.C3H3ClO3.Cl2.HI.Na/c1-20-34-18-39(35-20)29-27-26(25(43-2)16-33-29)24(17-38(27)19-44-23-10-8-22(32)9-11-23)28(40)31(42)37-14-12-36(13-15-37)30(41)21-6-4-3-5-7-21;1-12-24-10-27(25-12)20-18-17(16(30-2)8-23-20)15(19(28)21(29)31-3)9-26(18)11-32-14-6-4-13(22)5-7-14;1-7-17-6-19(18-7)13-11-10(9(22-2)5-16-13)8(4-15-11)12(20)14(21)23-3;1-7-14-6-16(15-7)11-10-8(3-4-12-10)9(17-2)5-13-11;14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13;8-5-10-7-3-1-6(9)2-4-7;1-7-3(6)2(4)5;1-2;;/h3-11,16-18H,12-15,19H2,1-2H3;4-10H,11H2,1-3H3;4-6,15H,1-3H3;3-6,12H,1-2H3;1-5,12H,6-9H2;1-4H,5H2;1H3;;1H;/q;;;;;;;;;+1/p-1
• InChIKey: VPWABKSFDMSXRX-UHFFFAOYSA-M
• XLogP: 10.15
• TPSA: 472.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 39
• Rotatable Bonds: 25
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2373.24
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;1-(4-benzoylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-chloro-4-(chloromethylsulfanyl)benzene;4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridine;methyl 2-chloro-2-oxoacetate;methyl 2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;methyl 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;molecular chlorine;phenyl(piperazin-1-yl)methanone;iodide?

The IUPAC name of sodium;1-(4-benzoylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-chloro-4-(chloromethylsulfanyl)benzene;4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridine;methyl 2-chloro-2-oxoacetate;methyl 2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;methyl 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;molecular chlorine;phenyl(piperazin-1-yl)methanone;iodide (CID 161366323) is sodium;1-(4-benzoylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-chloro-4-(chloromethylsulfanyl)benzene;4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridine;methyl 2-chloro-2-oxoacetate;methyl 2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;methyl 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;molecular chlorine;phenyl(piperazin-1-yl)methanone;iodide.

What is the SMILES notation for sodium;1-(4-benzoylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-chloro-4-(chloromethylsulfanyl)benzene;4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridine;methyl 2-chloro-2-oxoacetate;methyl 2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;methyl 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;molecular chlorine;phenyl(piperazin-1-yl)methanone;iodide?

The canonical SMILES for sodium;1-(4-benzoylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-chloro-4-(chloromethylsulfanyl)benzene;4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridine;methyl 2-chloro-2-oxoacetate;methyl 2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;methyl 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;molecular chlorine;phenyl(piperazin-1-yl)methanone;iodide is COC(=O)C(=O)Cl.COC(=O)C(=O)c1c[nH]c2c(-n3cnc(C)n3)ncc(OC)c12.COC(=O)C(=O)c1cn(CSc2ccc(Cl)cc2)c2c(-n3cnc(C)n3)ncc(OC)c12.COc1cnc(-n2cnc(C)n2)c2[nH]ccc12.COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2CSc1ccc(Cl)cc1.ClCSc1ccc(Cl)cc1.ClCl.O=C(c1ccccc1)N1CCNCC1.[I-].[Na+].

What is the InChIKey of sodium;1-(4-benzoylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-chloro-4-(chloromethylsulfanyl)benzene;4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridine;methyl 2-chloro-2-oxoacetate;methyl 2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;methyl 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;molecular chlorine;phenyl(piperazin-1-yl)methanone;iodide?

The InChIKey is VPWABKSFDMSXRX-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H28ClN7O4S.C21H18ClN5O4S.C14H13N5O4.C11H11N5O.C11H14N2O.C7H6Cl2S.C3H3ClO3.Cl2.HI.Na/c1-20-34-18-39(35-20)29-27-26(25(43-2)16-33-29)24(17-38(27)19-44-23-10-8-22(32)9-11-23)28(40)31(42)37-14-12-36(13-15-37)30(41)21-6-4-3-5-7-21;1-12-24-10-27(25-12)20-18-17(16(30-2)8-23-20)15(19(28)21(29)31-3)9-26(18)11-32-14-6-4-13(22)5-7-14;1-7-17-6-19(18-7)13-11-10(9(22-2)5-16-13)8(4-15-11)12(20)14(21)23-3;1-7-14-6-16(15-7)11-10-8(3-4-12-10)9(17-2)5-13-11;14-11(10-4-2-1-3-5-10)13-8-6-12-7-9-13;8-5-10-7-3-1-6(9)2-4-7;1-7-3(6)2(4)5;1-2;;/h3-11,16-18H,12-15,19H2,1-2H3;4-10H,11H2,1-3H3;4-6,15H,1-3H3;3-6,12H,1-2H3;1-5,12H,6-9H2;1-4H,5H2;1H3;;1H;/q;;;;;;;;;+1/p-1.

What are the key properties of sodium;1-(4-benzoylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-chloro-4-(chloromethylsulfanyl)benzene;4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridine;methyl 2-chloro-2-oxoacetate;methyl 2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;methyl 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;molecular chlorine;phenyl(piperazin-1-yl)methanone;iodide?

sodium;1-(4-benzoylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-chloro-4-(chloromethylsulfanyl)benzene;4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridine;methyl 2-chloro-2-oxoacetate;methyl 2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;methyl 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;molecular chlorine;phenyl(piperazin-1-yl)methanone;iodide has a molecular weight of 2373.24 g/mol, XLogP of 10.15, 25 rotatable bonds, 3 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1-(4-benzoylpiperazin-1-yl)-2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-chloro-4-(chloromethylsulfanyl)benzene;4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridine;methyl 2-chloro-2-oxoacetate;methyl 2-[1-[(4-chlorophenyl)sulfanylmethyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;methyl 2-[4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetate;molecular chlorine;phenyl(piperazin-1-yl)methanone;iodide is sourced from PubChem (CID 161366323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).