2-[2-[3-[2-[5-anilino-1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-bromocyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine

C47H52BrN4O2+ — CID 72523824

About 2-[2-[3-[2-[5-anilino-1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-bromocyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine

2-[2-[3-[2-[5-anilino-1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-bromocyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine (PubChem CID 72523824) has the molecular formula C47H52BrN4O2+ and a molecular weight of 784.86 g/mol. Its IUPAC name is 2-[2-[3-[2-[5-anilino-1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-bromocyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine.

Molecular Properties

• Compound Name: 2-[2-[3-[2-[5-anilino-1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-bromocyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine
• PubChem CID: 72523824
• Molecular Formula: C47H52BrN4O2+
• Molecular Weight: 784.86 g/mol
• Exact Mass: 783.33
• IUPAC Name: 2-[2-[3-[2-[5-anilino-1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-bromocyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine
• SMILES: COCCN1C(=CC=C2CCC(C=CC3=[N+](CCOC)c4ccc(Nc5ccccc5)cc4C3(C)C)=C2Br)C(C)(C)c2cc(Nc3ccccc3)ccc21
• InChI: InChI=1S/C47H52BrN4O2/c1-46(2)39-31-37(49-35-13-9-7-10-14-35)21-23-41(39)51(27-29-53-5)43(46)25-19-33-17-18-34(45(33)48)20-26-44-47(3,4)40-32-38(50-36-15-11-8-12-16-36)22-24-42(40)52(44)28-30-54-6/h7-16,19-26,31-32,49-50H,17-18,27-30H2,1-6H3/q+1
• InChIKey: GESBJPPQAQCZBN-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 48.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.86
LogP ≤ 5	11.45
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-[3-[2-[5-anilino-1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-bromocyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine?

The IUPAC name of 2-[2-[3-[2-[5-anilino-1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-bromocyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine (CID 72523824) is 2-[2-[3-[2-[5-anilino-1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-bromocyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine.

What is the SMILES notation for 2-[2-[3-[2-[5-anilino-1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-bromocyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine?

The canonical SMILES for 2-[2-[3-[2-[5-anilino-1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-bromocyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine is COCCN1C(=CC=C2CCC(C=CC3=[N+](CCOC)c4ccc(Nc5ccccc5)cc4C3(C)C)=C2Br)C(C)(C)c2cc(Nc3ccccc3)ccc21.

What is the InChIKey of 2-[2-[3-[2-[5-anilino-1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-bromocyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine?

The InChIKey is GESBJPPQAQCZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52BrN4O2/c1-46(2)39-31-37(49-35-13-9-7-10-14-35)21-23-41(39)51(27-29-53-5)43(46)25-19-33-17-18-34(45(33)48)20-26-44-47(3,4)40-32-38(50-36-15-11-8-12-16-36)22-24-42(40)52(44)28-30-54-6/h7-16,19-26,31-32,49-50H,17-18,27-30H2,1-6H3/q+1.

What are the key properties of 2-[2-[3-[2-[5-anilino-1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-bromocyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine?

2-[2-[3-[2-[5-anilino-1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-bromocyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine has a molecular weight of 784.86 g/mol, XLogP of 11.45, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2-[5-anilino-1-(2-methoxyethyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-bromocyclopent-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethyl-N-phenylindol-5-amine is sourced from PubChem (CID 72523824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).