3-[3-[(4-bromo-2-fluorophenyl)methyl]-2-[3-cyano-5-[3,3-dibenzyl-5-chloro-1-(2-hydroxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-1-yl]propanoic acid

C49H43BrClFN3O3+ — CID 76760344

About 3-[3-[(4-bromo-2-fluorophenyl)methyl]-2-[3-cyano-5-[3,3-dibenzyl-5-chloro-1-(2-hydroxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-1-yl]propanoic acid

3-[3-[(4-bromo-2-fluorophenyl)methyl]-2-[3-cyano-5-[3,3-dibenzyl-5-chloro-1-(2-hydroxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-1-yl]propanoic acid (PubChem CID 76760344) has the molecular formula C49H43BrClFN3O3+ and a molecular weight of 856.26 g/mol. Its IUPAC name is 3-[3-[(4-bromo-2-fluorophenyl)methyl]-2-[3-cyano-5-[3,3-dibenzyl-5-chloro-1-(2-hydroxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-bromo-2-fluorophenyl)methyl]-2-[3-cyano-5-[3,3-dibenzyl-5-chloro-1-(2-hydroxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-1-yl]propanoic acid
• PubChem CID: 76760344
• Molecular Formula: C49H43BrClFN3O3+
• Molecular Weight: 856.26 g/mol
• Exact Mass: 854.22
• IUPAC Name: 3-[3-[(4-bromo-2-fluorophenyl)methyl]-2-[3-cyano-5-[3,3-dibenzyl-5-chloro-1-(2-hydroxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-1-yl]propanoic acid
• SMILES: CC1(Cc2ccc(Br)cc2F)C(C=CC(C#N)=CC=C2N(CCO)c3ccc(Cl)cc3C2(Cc2ccccc2)Cc2ccccc2)=[N+](CCC(=O)O)c2ccccc21
• InChI: InChI=1S/C49H42BrClFN3O3/c1-48(32-37-18-19-38(50)28-42(37)52)40-14-8-9-15-43(40)54(25-24-47(57)58)45(48)22-16-36(33-53)17-23-46-49(30-34-10-4-2-5-11-34,31-35-12-6-3-7-13-35)41-29-39(51)20-21-44(41)55(46)26-27-56/h2-23,28-29,56H,24-27,30-32H2,1H3/p+1
• InChIKey: DGQBNOZTOZGAFS-UHFFFAOYSA-O
• XLogP: 10.44
• TPSA: 87.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.26
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', '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-[3-[(4-bromo-2-fluorophenyl)methyl]-2-[3-cyano-5-[3,3-dibenzyl-5-chloro-1-(2-hydroxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-1-yl]propanoic acid?

The IUPAC name of 3-[3-[(4-bromo-2-fluorophenyl)methyl]-2-[3-cyano-5-[3,3-dibenzyl-5-chloro-1-(2-hydroxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-1-yl]propanoic acid (CID 76760344) is 3-[3-[(4-bromo-2-fluorophenyl)methyl]-2-[3-cyano-5-[3,3-dibenzyl-5-chloro-1-(2-hydroxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-1-yl]propanoic acid.

What is the SMILES notation for 3-[3-[(4-bromo-2-fluorophenyl)methyl]-2-[3-cyano-5-[3,3-dibenzyl-5-chloro-1-(2-hydroxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-1-yl]propanoic acid?

The canonical SMILES for 3-[3-[(4-bromo-2-fluorophenyl)methyl]-2-[3-cyano-5-[3,3-dibenzyl-5-chloro-1-(2-hydroxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-1-yl]propanoic acid is CC1(Cc2ccc(Br)cc2F)C(C=CC(C#N)=CC=C2N(CCO)c3ccc(Cl)cc3C2(Cc2ccccc2)Cc2ccccc2)=[N+](CCC(=O)O)c2ccccc21.

What is the InChIKey of 3-[3-[(4-bromo-2-fluorophenyl)methyl]-2-[3-cyano-5-[3,3-dibenzyl-5-chloro-1-(2-hydroxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-1-yl]propanoic acid?

The InChIKey is DGQBNOZTOZGAFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H42BrClFN3O3/c1-48(32-37-18-19-38(50)28-42(37)52)40-14-8-9-15-43(40)54(25-24-47(57)58)45(48)22-16-36(33-53)17-23-46-49(30-34-10-4-2-5-11-34,31-35-12-6-3-7-13-35)41-29-39(51)20-21-44(41)55(46)26-27-56/h2-23,28-29,56H,24-27,30-32H2,1H3/p+1.

What are the key properties of 3-[3-[(4-bromo-2-fluorophenyl)methyl]-2-[3-cyano-5-[3,3-dibenzyl-5-chloro-1-(2-hydroxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-1-yl]propanoic acid?

3-[3-[(4-bromo-2-fluorophenyl)methyl]-2-[3-cyano-5-[3,3-dibenzyl-5-chloro-1-(2-hydroxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-1-yl]propanoic acid has a molecular weight of 856.26 g/mol, XLogP of 10.44, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-bromo-2-fluorophenyl)methyl]-2-[3-cyano-5-[3,3-dibenzyl-5-chloro-1-(2-hydroxyethyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 76760344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).