6-[(2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[4-(1-hydroxyethyl)phenyl]hexanamide

C48H54ClN5O3 — CID 140607600

About 6-[(2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[4-(1-hydroxyethyl)phenyl]hexanamide

6-[(2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[4-(1-hydroxyethyl)phenyl]hexanamide (PubChem CID 140607600) has the molecular formula C48H54ClN5O3 and a molecular weight of 784.44 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[4-(1-hydroxyethyl)phenyl]hexanamide.

Molecular Properties

• Compound Name: 6-[(2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[4-(1-hydroxyethyl)phenyl]hexanamide
• PubChem CID: 140607600
• Molecular Formula: C48H54ClN5O3
• Molecular Weight: 784.44 g/mol
• Exact Mass: 783.39
• IUPAC Name: 6-[(2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[4-(1-hydroxyethyl)phenyl]hexanamide
• SMILES: CC(O)c1ccc(NC(=O)CCCCCN2/C(=C/C=C3\CC(C(C)(C)C)CC(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C)C)=C3Cl)C(C)(C)c3ccccc32)cc1
• InChI: InChI=1S/C48H54ClN5O3/c1-31(55)32-17-21-37(22-18-32)53-43(56)16-10-9-13-25-54-41-15-12-11-14-40(41)47(5,6)42(54)24-20-34-27-36(46(2,3)4)26-33(44(34)49)19-23-39-38(30-52)45(35(28-50)29-51)57-48(39,7)8/h11-12,14-15,17-24,31,36,55H,9-10,13,16,25-27H2,1-8H3,(H,53,56)/b23-19+,34-20+,42-24+
• InChIKey: TWZOEBOJNBVBHX-WZOZJWMJSA-N
• XLogP: 11.28
• TPSA: 133.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.44
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[4-(1-hydroxyethyl)phenyl]hexanamide?

The IUPAC name of 6-[(2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[4-(1-hydroxyethyl)phenyl]hexanamide (CID 140607600) is 6-[(2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[4-(1-hydroxyethyl)phenyl]hexanamide.

What is the SMILES notation for 6-[(2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[4-(1-hydroxyethyl)phenyl]hexanamide?

The canonical SMILES for 6-[(2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[4-(1-hydroxyethyl)phenyl]hexanamide is CC(O)c1ccc(NC(=O)CCCCCN2/C(=C/C=C3\CC(C(C)(C)C)CC(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(C)C)=C3Cl)C(C)(C)c3ccccc32)cc1.

What is the InChIKey of 6-[(2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[4-(1-hydroxyethyl)phenyl]hexanamide?

The InChIKey is TWZOEBOJNBVBHX-WZOZJWMJSA-N. The full InChI is InChI=1S/C48H54ClN5O3/c1-31(55)32-17-21-37(22-18-32)53-43(56)16-10-9-13-25-54-41-15-12-11-14-40(41)47(5,6)42(54)24-20-34-27-36(46(2,3)4)26-33(44(34)49)19-23-39-38(30-52)45(35(28-50)29-51)57-48(39,7)8/h11-12,14-15,17-24,31,36,55H,9-10,13,16,25-27H2,1-8H3,(H,53,56)/b23-19+,34-20+,42-24+.

What are the key properties of 6-[(2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[4-(1-hydroxyethyl)phenyl]hexanamide?

6-[(2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[4-(1-hydroxyethyl)phenyl]hexanamide has a molecular weight of 784.44 g/mol, XLogP of 11.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2E)-2-[(2E)-2-[5-tert-butyl-2-chloro-3-[(E)-2-[4-cyano-5-(dicyanomethylidene)-2,2-dimethylfuran-3-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]-N-[4-(1-hydroxyethyl)phenyl]hexanamide is sourced from PubChem (CID 140607600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).