3-[(2E)-2-[(2Z,4E)-3-cyano-5-[3-[[4-[[4-[2-[4-(dimethylamino)phenyl]hydrazinyl]phenyl]carbamoyl]phenyl]methyl]-1,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid

C55H56N7O3+ — CID 140612881

About 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[3-[[4-[[4-[2-[4-(dimethylamino)phenyl]hydrazinyl]phenyl]carbamoyl]phenyl]methyl]-1,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid

3-[(2E)-2-[(2Z,4E)-3-cyano-5-[3-[[4-[[4-[2-[4-(dimethylamino)phenyl]hydrazinyl]phenyl]carbamoyl]phenyl]methyl]-1,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid (PubChem CID 140612881) has the molecular formula C55H56N7O3+ and a molecular weight of 863.10 g/mol. Its IUPAC name is 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[3-[[4-[[4-[2-[4-(dimethylamino)phenyl]hydrazinyl]phenyl]carbamoyl]phenyl]methyl]-1,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[3-[[4-[[4-[2-[4-(dimethylamino)phenyl]hydrazinyl]phenyl]carbamoyl]phenyl]methyl]-1,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
• PubChem CID: 140612881
• Molecular Formula: C55H56N7O3+
• Molecular Weight: 863.10 g/mol
• Exact Mass: 862.44
• IUPAC Name: 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[3-[[4-[[4-[2-[4-(dimethylamino)phenyl]hydrazinyl]phenyl]carbamoyl]phenyl]methyl]-1,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid
• SMILES: CN(C)c1ccc(NNc2ccc(NC(=O)c3ccc(CC4(C)c5ccccc5[NH+](C)C4/C=C/C(C#N)=C/C=C4/N(CCC(=O)O)c5ccc6ccccc6c5C4(C)C)cc3)cc2)cc1
• InChI: InChI=1S/C55H55N7O3/c1-54(2)49(62(34-33-51(63)64)48-30-21-39-11-7-8-12-45(39)52(48)54)31-17-38(36-56)18-32-50-55(3,46-13-9-10-14-47(46)61(50)6)35-37-15-19-40(20-16-37)53(65)57-41-22-24-42(25-23-41)58-59-43-26-28-44(29-27-43)60(4)5/h7-32,50,58-59H,33-35H2,1-6H3,(H,57,65)(H,63,64)/p+1/b32-18+,38-17-,49-31+
• InChIKey: YTJGOXUWVJJJAF-CYKLJZMDSA-O
• XLogP: 9.79
• TPSA: 125.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.10
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[3-[[4-[[4-[2-[4-(dimethylamino)phenyl]hydrazinyl]phenyl]carbamoyl]phenyl]methyl]-1,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid?

The IUPAC name of 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[3-[[4-[[4-[2-[4-(dimethylamino)phenyl]hydrazinyl]phenyl]carbamoyl]phenyl]methyl]-1,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid (CID 140612881) is 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[3-[[4-[[4-[2-[4-(dimethylamino)phenyl]hydrazinyl]phenyl]carbamoyl]phenyl]methyl]-1,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid.

What is the SMILES notation for 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[3-[[4-[[4-[2-[4-(dimethylamino)phenyl]hydrazinyl]phenyl]carbamoyl]phenyl]methyl]-1,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid?

The canonical SMILES for 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[3-[[4-[[4-[2-[4-(dimethylamino)phenyl]hydrazinyl]phenyl]carbamoyl]phenyl]methyl]-1,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid is CN(C)c1ccc(NNc2ccc(NC(=O)c3ccc(CC4(C)c5ccccc5[NH+](C)C4/C=C/C(C#N)=C/C=C4/N(CCC(=O)O)c5ccc6ccccc6c5C4(C)C)cc3)cc2)cc1.

What is the InChIKey of 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[3-[[4-[[4-[2-[4-(dimethylamino)phenyl]hydrazinyl]phenyl]carbamoyl]phenyl]methyl]-1,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid?

The InChIKey is YTJGOXUWVJJJAF-CYKLJZMDSA-O. The full InChI is InChI=1S/C55H55N7O3/c1-54(2)49(62(34-33-51(63)64)48-30-21-39-11-7-8-12-45(39)52(48)54)31-17-38(36-56)18-32-50-55(3,46-13-9-10-14-47(46)61(50)6)35-37-15-19-40(20-16-37)53(65)57-41-22-24-42(25-23-41)58-59-43-26-28-44(29-27-43)60(4)5/h7-32,50,58-59H,33-35H2,1-6H3,(H,57,65)(H,63,64)/p+1/b32-18+,38-17-,49-31+.

What are the key properties of 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[3-[[4-[[4-[2-[4-(dimethylamino)phenyl]hydrazinyl]phenyl]carbamoyl]phenyl]methyl]-1,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid?

3-[(2E)-2-[(2Z,4E)-3-cyano-5-[3-[[4-[[4-[2-[4-(dimethylamino)phenyl]hydrazinyl]phenyl]carbamoyl]phenyl]methyl]-1,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid has a molecular weight of 863.10 g/mol, XLogP of 9.79, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2Z,4E)-3-cyano-5-[3-[[4-[[4-[2-[4-(dimethylamino)phenyl]hydrazinyl]phenyl]carbamoyl]phenyl]methyl]-1,3-dimethyl-1,2-dihydroindol-1-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoic acid is sourced from PubChem (CID 140612881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).