2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-(3-methylanilino)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-(3-methylphenyl)indol-5-amine

C49H56ClN4O2+ — CID 72523833

About 2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-(3-methylanilino)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-(3-methylphenyl)indol-5-amine

2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-(3-methylanilino)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-(3-methylphenyl)indol-5-amine (PubChem CID 72523833) has the molecular formula C49H56ClN4O2+ and a molecular weight of 768.47 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-(3-methylanilino)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-(3-methylphenyl)indol-5-amine.

Molecular Properties

• Compound Name: 2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-(3-methylanilino)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-(3-methylphenyl)indol-5-amine
• PubChem CID: 72523833
• Molecular Formula: C49H56ClN4O2+
• Molecular Weight: 768.47 g/mol
• Exact Mass: 767.41
• IUPAC Name: 2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-(3-methylanilino)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-(3-methylphenyl)indol-5-amine
• SMILES: COCCN1C(=CC=C2CCC(C=CC3=[N+](CCOC)c4ccc(Nc5cccc(C)c5)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(Nc3cccc(C)c3)ccc21
• InChI: InChI=1S/C49H56ClN4O2/c1-33-11-9-13-37(29-33)51-39-19-21-43-41(31-39)48(3,4)45(53(43)25-27-55-7)23-17-35-15-16-36(47(35)50)18-24-46-49(5,6)42-32-40(52-38-14-10-12-34(2)30-38)20-22-44(42)54(46)26-28-56-8/h9-14,17-24,29-32,51-52H,15-16,25-28H2,1-8H3/q+1
• InChIKey: KXOGKIYMNWCKFB-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 48.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.47
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-(3-methylanilino)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-(3-methylphenyl)indol-5-amine?

The IUPAC name of 2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-(3-methylanilino)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-(3-methylphenyl)indol-5-amine (CID 72523833) is 2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-(3-methylanilino)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-(3-methylphenyl)indol-5-amine.

What is the SMILES notation for 2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-(3-methylanilino)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-(3-methylphenyl)indol-5-amine?

The canonical SMILES for 2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-(3-methylanilino)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-(3-methylphenyl)indol-5-amine is COCCN1C(=CC=C2CCC(C=CC3=[N+](CCOC)c4ccc(Nc5cccc(C)c5)cc4C3(C)C)=C2Cl)C(C)(C)c2cc(Nc3cccc(C)c3)ccc21.

What is the InChIKey of 2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-(3-methylanilino)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-(3-methylphenyl)indol-5-amine?

The InChIKey is KXOGKIYMNWCKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56ClN4O2/c1-33-11-9-13-37(29-33)51-39-19-21-43-41(31-39)48(3,4)45(53(43)25-27-55-7)23-17-35-15-16-36(47(35)50)18-24-46-49(5,6)42-32-40(52-38-14-10-12-34(2)30-38)20-22-44(42)54(46)26-28-56-8/h9-14,17-24,29-32,51-52H,15-16,25-28H2,1-8H3/q+1.

What are the key properties of 2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-(3-methylanilino)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-(3-methylphenyl)indol-5-amine?

2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-(3-methylanilino)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-(3-methylphenyl)indol-5-amine has a molecular weight of 768.47 g/mol, XLogP of 11.91, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-chloro-3-[2-[1-(2-methoxyethyl)-3,3-dimethyl-5-(3-methylanilino)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-(3-methylphenyl)indol-5-amine is sourced from PubChem (CID 72523833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).