3-[2-[(1E,3Z,5Z)-3-chloro-5-[3,3-dibenzyl-1-(2-formyloxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid

C51H46ClN2O4+ — CID 58471143

About 3-[2-[(1E,3Z,5Z)-3-chloro-5-[3,3-dibenzyl-1-(2-formyloxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid

3-[2-[(1E,3Z,5Z)-3-chloro-5-[3,3-dibenzyl-1-(2-formyloxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid (PubChem CID 58471143) has the molecular formula C51H46ClN2O4+ and a molecular weight of 786.39 g/mol. Its IUPAC name is 3-[2-[(1E,3Z,5Z)-3-chloro-5-[3,3-dibenzyl-1-(2-formyloxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(1E,3Z,5Z)-3-chloro-5-[3,3-dibenzyl-1-(2-formyloxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
• PubChem CID: 58471143
• Molecular Formula: C51H46ClN2O4+
• Molecular Weight: 786.39 g/mol
• Exact Mass: 785.31
• IUPAC Name: 3-[2-[(1E,3Z,5Z)-3-chloro-5-[3,3-dibenzyl-1-(2-formyloxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
• SMILES: CC1(C)C(/C=C/C(Cl)=C/C=C2\N(CCOC=O)c3ccccc3C2(Cc2ccccc2)Cc2ccccc2)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21
• InChI: InChI=1S/C51H45ClN2O4/c1-50(2)45(54(30-29-47(56)57)49-42-22-12-10-20-40(42)39-19-9-11-21-41(39)48(49)50)27-25-38(52)26-28-46-51(33-36-15-5-3-6-16-36,34-37-17-7-4-8-18-37)43-23-13-14-24-44(43)53(46)31-32-58-35-55/h3-28,35H,29-34H2,1-2H3/p+1
• InChIKey: UOYCTSSPQFUISE-UHFFFAOYSA-O
• XLogP: 10.82
• TPSA: 69.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.39
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[2-[(1E,3Z,5Z)-3-chloro-5-[3,3-dibenzyl-1-(2-formyloxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?

The IUPAC name of 3-[2-[(1E,3Z,5Z)-3-chloro-5-[3,3-dibenzyl-1-(2-formyloxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid (CID 58471143) is 3-[2-[(1E,3Z,5Z)-3-chloro-5-[3,3-dibenzyl-1-(2-formyloxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid.

What is the SMILES notation for 3-[2-[(1E,3Z,5Z)-3-chloro-5-[3,3-dibenzyl-1-(2-formyloxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?

The canonical SMILES for 3-[2-[(1E,3Z,5Z)-3-chloro-5-[3,3-dibenzyl-1-(2-formyloxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid is CC1(C)C(/C=C/C(Cl)=C/C=C2\N(CCOC=O)c3ccccc3C2(Cc2ccccc2)Cc2ccccc2)=[N+](CCC(=O)O)c2c1c1ccccc1c1ccccc21.

What is the InChIKey of 3-[2-[(1E,3Z,5Z)-3-chloro-5-[3,3-dibenzyl-1-(2-formyloxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?

The InChIKey is UOYCTSSPQFUISE-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H45ClN2O4/c1-50(2)45(54(30-29-47(56)57)49-42-22-12-10-20-40(42)39-19-9-11-21-41(39)48(49)50)27-25-38(52)26-28-46-51(33-36-15-5-3-6-16-36,34-37-17-7-4-8-18-37)43-23-13-14-24-44(43)53(46)31-32-58-35-55/h3-28,35H,29-34H2,1-2H3/p+1.

What are the key properties of 3-[2-[(1E,3Z,5Z)-3-chloro-5-[3,3-dibenzyl-1-(2-formyloxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid?

3-[2-[(1E,3Z,5Z)-3-chloro-5-[3,3-dibenzyl-1-(2-formyloxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid has a molecular weight of 786.39 g/mol, XLogP of 10.82, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1E,3Z,5Z)-3-chloro-5-[3,3-dibenzyl-1-(2-formyloxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 58471143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).