3-[(4Z)-4-[(2E)-2-[1-[6-[(2E)-3,3-dimethyl-2-[(2Z)-2-[3-methyl-5-oxo-1-(3-sulfamoylphenyl)pyrazol-4-ylidene]ethylidene]indol-1-yl]hexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide

C50H54N8O6S2 — CID 145162776

About 3-[(4Z)-4-[(2E)-2-[1-[6-[(2E)-3,3-dimethyl-2-[(2Z)-2-[3-methyl-5-oxo-1-(3-sulfamoylphenyl)pyrazol-4-ylidene]ethylidene]indol-1-yl]hexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide

3-[(4Z)-4-[(2E)-2-[1-[6-[(2E)-3,3-dimethyl-2-[(2Z)-2-[3-methyl-5-oxo-1-(3-sulfamoylphenyl)pyrazol-4-ylidene]ethylidene]indol-1-yl]hexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide (PubChem CID 145162776) has the molecular formula C50H54N8O6S2 and a molecular weight of 927.17 g/mol. Its IUPAC name is 3-[(4Z)-4-[(2E)-2-[1-[6-[(2E)-3,3-dimethyl-2-[(2Z)-2-[3-methyl-5-oxo-1-(3-sulfamoylphenyl)pyrazol-4-ylidene]ethylidene]indol-1-yl]hexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(4Z)-4-[(2E)-2-[1-[6-[(2E)-3,3-dimethyl-2-[(2Z)-2-[3-methyl-5-oxo-1-(3-sulfamoylphenyl)pyrazol-4-ylidene]ethylidene]indol-1-yl]hexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
• PubChem CID: 145162776
• Molecular Formula: C50H54N8O6S2
• Molecular Weight: 927.17 g/mol
• Exact Mass: 926.36
• IUPAC Name: 3-[(4Z)-4-[(2E)-2-[1-[6-[(2E)-3,3-dimethyl-2-[(2Z)-2-[3-methyl-5-oxo-1-(3-sulfamoylphenyl)pyrazol-4-ylidene]ethylidene]indol-1-yl]hexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
• SMILES: CC1=NN(c2cccc(S(N)(=O)=O)c2)C(=O)/C1=C\C=C1\N(CCCCCCN2/C(=C/C=C3\C(=O)N(c4cccc(S(N)(=O)=O)c4)N=C3C)C(C)(C)c3ccccc32)c2ccccc2C1(C)C
• InChI: InChI=1S/C50H54N8O6S2/c1-33-39(47(59)57(53-33)35-17-15-19-37(31-35)65(51,61)62)25-27-45-49(3,4)41-21-9-11-23-43(41)55(45)29-13-7-8-14-30-56-44-24-12-10-22-42(44)50(5,6)46(56)28-26-40-34(2)54-58(48(40)60)36-18-16-20-38(32-36)66(52,63)64/h9-12,15-28,31-32H,7-8,13-14,29-30H2,1-6H3,(H2,51,61,62)(H2,52,63,64)/b39-25-,40-26-,45-27+,46-28+
• InChIKey: DEPQTINSDWGBKL-CLRYPKACSA-N
• XLogP: 7.90
• TPSA: 192.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.17
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4Z)-4-[(2E)-2-[1-[6-[(2E)-3,3-dimethyl-2-[(2Z)-2-[3-methyl-5-oxo-1-(3-sulfamoylphenyl)pyrazol-4-ylidene]ethylidene]indol-1-yl]hexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?

The IUPAC name of 3-[(4Z)-4-[(2E)-2-[1-[6-[(2E)-3,3-dimethyl-2-[(2Z)-2-[3-methyl-5-oxo-1-(3-sulfamoylphenyl)pyrazol-4-ylidene]ethylidene]indol-1-yl]hexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide (CID 145162776) is 3-[(4Z)-4-[(2E)-2-[1-[6-[(2E)-3,3-dimethyl-2-[(2Z)-2-[3-methyl-5-oxo-1-(3-sulfamoylphenyl)pyrazol-4-ylidene]ethylidene]indol-1-yl]hexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide.

What is the SMILES notation for 3-[(4Z)-4-[(2E)-2-[1-[6-[(2E)-3,3-dimethyl-2-[(2Z)-2-[3-methyl-5-oxo-1-(3-sulfamoylphenyl)pyrazol-4-ylidene]ethylidene]indol-1-yl]hexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?

The canonical SMILES for 3-[(4Z)-4-[(2E)-2-[1-[6-[(2E)-3,3-dimethyl-2-[(2Z)-2-[3-methyl-5-oxo-1-(3-sulfamoylphenyl)pyrazol-4-ylidene]ethylidene]indol-1-yl]hexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide is CC1=NN(c2cccc(S(N)(=O)=O)c2)C(=O)/C1=C\C=C1\N(CCCCCCN2/C(=C/C=C3\C(=O)N(c4cccc(S(N)(=O)=O)c4)N=C3C)C(C)(C)c3ccccc32)c2ccccc2C1(C)C.

What is the InChIKey of 3-[(4Z)-4-[(2E)-2-[1-[6-[(2E)-3,3-dimethyl-2-[(2Z)-2-[3-methyl-5-oxo-1-(3-sulfamoylphenyl)pyrazol-4-ylidene]ethylidene]indol-1-yl]hexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?

The InChIKey is DEPQTINSDWGBKL-CLRYPKACSA-N. The full InChI is InChI=1S/C50H54N8O6S2/c1-33-39(47(59)57(53-33)35-17-15-19-37(31-35)65(51,61)62)25-27-45-49(3,4)41-21-9-11-23-43(41)55(45)29-13-7-8-14-30-56-44-24-12-10-22-42(44)50(5,6)46(56)28-26-40-34(2)54-58(48(40)60)36-18-16-20-38(32-36)66(52,63)64/h9-12,15-28,31-32H,7-8,13-14,29-30H2,1-6H3,(H2,51,61,62)(H2,52,63,64)/b39-25-,40-26-,45-27+,46-28+.

What are the key properties of 3-[(4Z)-4-[(2E)-2-[1-[6-[(2E)-3,3-dimethyl-2-[(2Z)-2-[3-methyl-5-oxo-1-(3-sulfamoylphenyl)pyrazol-4-ylidene]ethylidene]indol-1-yl]hexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide?

3-[(4Z)-4-[(2E)-2-[1-[6-[(2E)-3,3-dimethyl-2-[(2Z)-2-[3-methyl-5-oxo-1-(3-sulfamoylphenyl)pyrazol-4-ylidene]ethylidene]indol-1-yl]hexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide has a molecular weight of 927.17 g/mol, XLogP of 7.90, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4Z)-4-[(2E)-2-[1-[6-[(2E)-3,3-dimethyl-2-[(2Z)-2-[3-methyl-5-oxo-1-(3-sulfamoylphenyl)pyrazol-4-ylidene]ethylidene]indol-1-yl]hexyl]-3,3-dimethylindol-2-ylidene]ethylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 145162776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).