[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

C38H40ClN5O10S — CID 160921534

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-[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 (PubChem CID 160921534) has the molecular formula C38H40ClN5O10S and a molecular weight of 794.28 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.

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
• PubChem CID: 160921534
• Molecular Formula: C38H40ClN5O10S
• Molecular Weight: 794.28 g/mol
• Exact Mass: 793.22
• 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
• SMILES: 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/C38H40ClN5O10S/c1-5-11-41-36(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/h6-9,12,15-18,22,42-43H,5,10-11,13-14,19H2,1-4H3,(H,41,47)(H,44,46)(H2,40,50,51)/b27-16-
• InChIKey: JJSQXOXKIKZBLJ-YUMHPJSZSA-N
• XLogP: 5.06
• TPSA: 228.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.28
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', '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?

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 (CID 160921534) 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.

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?

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 is 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?

The InChIKey is JJSQXOXKIKZBLJ-YUMHPJSZSA-N. The full InChI is InChI=1S/C38H40ClN5O10S/c1-5-11-41-36(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/h6-9,12,15-18,22,42-43H,5,10-11,13-14,19H2,1-4H3,(H,41,47)(H,44,46)(H2,40,50,51)/b27-16-.

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-[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 has a molecular weight of 794.28 g/mol, XLogP of 5.06, 16 rotatable bonds, 5 hydrogen bond donors, and 11 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 is sourced from PubChem (CID 160921534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).