[1-[4-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-3-oxobutoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[2-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

C119H129Cl2N15O31S3 — CID 160921533

About [1-[4-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-3-oxobutoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[2-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate

[1-[4-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-3-oxobutoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[2-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (PubChem CID 160921533) has the molecular formula C119H129Cl2N15O31S3 and a molecular weight of 2432.52 g/mol. Its IUPAC name is [1-[4-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-3-oxobutoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[2-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.

Molecular Properties

• Compound Name: [1-[4-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-3-oxobutoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[2-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
• PubChem CID: 160921533
• Molecular Formula: C119H129Cl2N15O31S3
• Molecular Weight: 2432.52 g/mol
• Exact Mass: 2429.75
• IUPAC Name: [1-[4-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-3-oxobutoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[2-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate
• SMILES: CCCCNc1cc(Oc2ccccc2)c(S(N)(=O)=O)cc1C(=O)OC(C)C(=O)Oc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCCC)c1C)C(=O)N2.CCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CC(=O)CCC(=O)OC(C)COC(=O)C(C)OC(=O)c4cc(S(N)(=O)=O)c(Cl)cc4NCc4ccco4)cc32)c1C.CCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CC(=O)CCOC(=O)C(C)OC(=O)c4cc(S(N)(=O)=O)c(Cl)cc4NCc4ccco4)cc32)c1C
• InChI: InChI=1S/C42H46ClN5O12S.C39H43N5O9S.C38H40ClN5O10S/c1-6-13-45-40(52)38-23(3)34(47-24(38)4)17-30-29-16-26(9-11-33(29)48-39(30)51)15-27(49)10-12-37(50)59-22(2)21-58-41(53)25(5)60-42(54)31-18-36(61(44,55)56)32(43)19-35(31)46-20-28-8-7-14-57-28;1-6-8-17-41-32-21-33(52-25-12-10-9-11-13-25)34(54(40,49)50)20-29(32)39(48)51-24(5)38(47)53-26-14-15-30-27(18-26)28(36(45)44-30)19-31-22(3)35(23(4)43-31)37(46)42-16-7-2;1-5-11-41-36(47)34-20(2)31(43-21(34)3)16-27-26-15-23(8-9-30(26)44-35(27)46)14-24(45)10-13-53-37(48)22(4)54-38(49)28-17-33(55(40,50)51)29(39)18-32(28)42-19-25-7-6-12-52-25/h7-9,11,14,16-19,22,25,46-47H,6,10,12-13,15,20-21H2,1-5H3,(H,45,52)(H,48,51)(H2,44,55,56);9-15,18-21,24,41,43H,6-8,16-17H2,1-5H3,(H,42,46)(H,44,45)(H2,40,49,50);6-9,12,15-18,22,42-43H,5,10-11,13-14,19H2,1-4H3,(H,41,47)(H,44,46)(H2,40,50,51)/b30-17-;28-19-;27-16-
• InChIKey: SSCFHXWJFYTNQP-SPGSVHMZSA-N
• XLogP: 16.51
• TPSA: 692.29 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 34
• Rotatable Bonds: 50
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2432.52
LogP ≤ 5	16.51
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-3-oxobutoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[2-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?

The IUPAC name of [1-[4-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-3-oxobutoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[2-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate (CID 160921533) is [1-[4-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-3-oxobutoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[2-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate.

What is the SMILES notation for [1-[4-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-3-oxobutoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[2-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?

The canonical SMILES for [1-[4-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-3-oxobutoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[2-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is CCCCNc1cc(Oc2ccccc2)c(S(N)(=O)=O)cc1C(=O)OC(C)C(=O)Oc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCCC)c1C)C(=O)N2.CCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CC(=O)CCC(=O)OC(C)COC(=O)C(C)OC(=O)c4cc(S(N)(=O)=O)c(Cl)cc4NCc4ccco4)cc32)c1C.CCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CC(=O)CCOC(=O)C(C)OC(=O)c4cc(S(N)(=O)=O)c(Cl)cc4NCc4ccco4)cc32)c1C.

What is the InChIKey of [1-[4-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-3-oxobutoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[2-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?

The InChIKey is SSCFHXWJFYTNQP-SPGSVHMZSA-N. The full InChI is InChI=1S/C42H46ClN5O12S.C39H43N5O9S.C38H40ClN5O10S/c1-6-13-45-40(52)38-23(3)34(47-24(38)4)17-30-29-16-26(9-11-33(29)48-39(30)51)15-27(49)10-12-37(50)59-22(2)21-58-41(53)25(5)60-42(54)31-18-36(61(44,55)56)32(43)19-35(31)46-20-28-8-7-14-57-28;1-6-8-17-41-32-21-33(52-25-12-10-9-11-13-25)34(54(40,49)50)20-29(32)39(48)51-24(5)38(47)53-26-14-15-30-27(18-26)28(36(45)44-30)19-31-22(3)35(23(4)43-31)37(46)42-16-7-2;1-5-11-41-36(47)34-20(2)31(43-21(34)3)16-27-26-15-23(8-9-30(26)44-35(27)46)14-24(45)10-13-53-37(48)22(4)54-38(49)28-17-33(55(40,50)51)29(39)18-32(28)42-19-25-7-6-12-52-25/h7-9,11,14,16-19,22,25,46-47H,6,10,12-13,15,20-21H2,1-5H3,(H,45,52)(H,48,51)(H2,44,55,56);9-15,18-21,24,41,43H,6-8,16-17H2,1-5H3,(H,42,46)(H,44,45)(H2,40,49,50);6-9,12,15-18,22,42-43H,5,10-11,13-14,19H2,1-4H3,(H,41,47)(H,44,46)(H2,40,50,51)/b30-17-;28-19-;27-16-.

What are the key properties of [1-[4-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-3-oxobutoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[2-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate?

[1-[4-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-3-oxobutoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[2-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate has a molecular weight of 2432.52 g/mol, XLogP of 16.51, 50 rotatable bonds, 15 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-3-oxobutoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[2-[5-[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]-4-oxopentanoyl]oxypropoxy]-1-oxopropan-2-yl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;[1-[[(3Z)-3-[[3,5-dimethyl-4-(propylcarbamoyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-5-yl]oxy]-1-oxopropan-2-yl] 2-(butylamino)-4-phenoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 160921533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).