3-[(2Z)-3-[(E)-3-bromoprop-2-enyl]-2-[(2Z,4E)-5-[8-ethoxy-3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]-3-fluoropenta-2,4-dienylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid

C47H45BrFN2O5+ — CID 58471368

About 3-[(2Z)-3-[(E)-3-bromoprop-2-enyl]-2-[(2Z,4E)-5-[8-ethoxy-3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]-3-fluoropenta-2,4-dienylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid

3-[(2Z)-3-[(E)-3-bromoprop-2-enyl]-2-[(2Z,4E)-5-[8-ethoxy-3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]-3-fluoropenta-2,4-dienylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid (PubChem CID 58471368) has the molecular formula C47H45BrFN2O5+ and a molecular weight of 816.79 g/mol. Its IUPAC name is 3-[(2Z)-3-[(E)-3-bromoprop-2-enyl]-2-[(2Z,4E)-5-[8-ethoxy-3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]-3-fluoropenta-2,4-dienylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2Z)-3-[(E)-3-bromoprop-2-enyl]-2-[(2Z,4E)-5-[8-ethoxy-3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]-3-fluoropenta-2,4-dienylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
• PubChem CID: 58471368
• Molecular Formula: C47H45BrFN2O5+
• Molecular Weight: 816.79 g/mol
• Exact Mass: 815.25
• IUPAC Name: 3-[(2Z)-3-[(E)-3-bromoprop-2-enyl]-2-[(2Z,4E)-5-[8-ethoxy-3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]-3-fluoropenta-2,4-dienylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid
• SMILES: CCOc1ccc2ccc3c(c2c1)C(C)(C)C(/C=C/C(F)=C/C=C1\N(CCC(=O)O)c2c(c4ccccc4c4ccccc24)C1(C)C/C=C/Br)=[N+]3CCOC=O
• InChI: InChI=1S/C47H44BrFN2O5/c1-5-56-33-19-15-31-16-20-39-43(38(31)29-33)46(2,3)40(50(39)27-28-55-30-52)21-17-32(49)18-22-41-47(4,24-10-25-48)44-36-13-8-6-11-34(36)35-12-7-9-14-37(35)45(44)51(41)26-23-42(53)54/h6-22,25,29-30H,5,23-24,26-28H2,1-4H3/p+1/b25-10+
• InChIKey: UAKIGOUTMGVNNQ-KIBLKLHPSA-O
• XLogP: 10.94
• TPSA: 79.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.79
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-3-[(E)-3-bromoprop-2-enyl]-2-[(2Z,4E)-5-[8-ethoxy-3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]-3-fluoropenta-2,4-dienylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?

The IUPAC name of 3-[(2Z)-3-[(E)-3-bromoprop-2-enyl]-2-[(2Z,4E)-5-[8-ethoxy-3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]-3-fluoropenta-2,4-dienylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid (CID 58471368) is 3-[(2Z)-3-[(E)-3-bromoprop-2-enyl]-2-[(2Z,4E)-5-[8-ethoxy-3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]-3-fluoropenta-2,4-dienylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid.

What is the SMILES notation for 3-[(2Z)-3-[(E)-3-bromoprop-2-enyl]-2-[(2Z,4E)-5-[8-ethoxy-3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]-3-fluoropenta-2,4-dienylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?

The canonical SMILES for 3-[(2Z)-3-[(E)-3-bromoprop-2-enyl]-2-[(2Z,4E)-5-[8-ethoxy-3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]-3-fluoropenta-2,4-dienylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid is CCOc1ccc2ccc3c(c2c1)C(C)(C)C(/C=C/C(F)=C/C=C1\N(CCC(=O)O)c2c(c4ccccc4c4ccccc24)C1(C)C/C=C/Br)=[N+]3CCOC=O.

What is the InChIKey of 3-[(2Z)-3-[(E)-3-bromoprop-2-enyl]-2-[(2Z,4E)-5-[8-ethoxy-3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]-3-fluoropenta-2,4-dienylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?

The InChIKey is UAKIGOUTMGVNNQ-KIBLKLHPSA-O. The full InChI is InChI=1S/C47H44BrFN2O5/c1-5-56-33-19-15-31-16-20-39-43(38(31)29-33)46(2,3)40(50(39)27-28-55-30-52)21-17-32(49)18-22-41-47(4,24-10-25-48)44-36-13-8-6-11-34(36)35-12-7-9-14-37(35)45(44)51(41)26-23-42(53)54/h6-22,25,29-30H,5,23-24,26-28H2,1-4H3/p+1/b25-10+.

What are the key properties of 3-[(2Z)-3-[(E)-3-bromoprop-2-enyl]-2-[(2Z,4E)-5-[8-ethoxy-3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]-3-fluoropenta-2,4-dienylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid?

3-[(2Z)-3-[(E)-3-bromoprop-2-enyl]-2-[(2Z,4E)-5-[8-ethoxy-3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]-3-fluoropenta-2,4-dienylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid has a molecular weight of 816.79 g/mol, XLogP of 10.94, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2Z)-3-[(E)-3-bromoprop-2-enyl]-2-[(2Z,4E)-5-[8-ethoxy-3-(2-formyloxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]-3-fluoropenta-2,4-dienylidene]-3-methylphenanthro[9,10-b]pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 58471368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).