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

C40H38F3N2O5+ — CID 76796768

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

3-[2-[5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethoxy)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid (PubChem CID 76796768) has the molecular formula C40H38F3N2O5+ and a molecular weight of 683.75 g/mol. Its IUPAC name is 3-[2-[5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethoxy)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-[5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethoxy)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
• PubChem CID: 76796768
• Molecular Formula: C40H38F3N2O5+
• Molecular Weight: 683.75 g/mol
• Exact Mass: 683.27
• IUPAC Name: 3-[2-[5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethoxy)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid
• SMILES: CC1(C)C(=CC=CC=CC2=[N+](CCC(=O)O)c3c(c4ccccc4c4ccccc34)C2(C)C)N(CCOC=O)c2ccc(OC(F)(F)F)cc21
• InChI: InChI=1S/C40H37F3N2O5/c1-38(2)31-24-26(50-40(41,42)43)18-19-32(31)44(22-23-49-25-46)33(38)16-6-5-7-17-34-39(3,4)36-29-14-10-8-12-27(29)28-13-9-11-15-30(28)37(36)45(34)21-20-35(47)48/h5-19,24-25H,20-23H2,1-4H3/p+1
• InChIKey: LNXMPYIXVVOHPL-UHFFFAOYSA-O
• XLogP: 8.71
• TPSA: 79.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.75
LogP ≤ 5	8.71
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-[2-[5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethoxy)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-[5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethoxy)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid (CID 76796768) is 3-[2-[5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethoxy)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-[5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethoxy)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-[5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethoxy)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylphenanthro[9,10-b]pyrrol-1-ium-1-yl]propanoic acid is CC1(C)C(=CC=CC=CC2=[N+](CCC(=O)O)c3c(c4ccccc4c4ccccc34)C2(C)C)N(CCOC=O)c2ccc(OC(F)(F)F)cc21.

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

The InChIKey is LNXMPYIXVVOHPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H37F3N2O5/c1-38(2)31-24-26(50-40(41,42)43)18-19-32(31)44(22-23-49-25-46)33(38)16-6-5-7-17-34-39(3,4)36-29-14-10-8-12-27(29)28-13-9-11-15-30(28)37(36)45(34)21-20-35(47)48/h5-19,24-25H,20-23H2,1-4H3/p+1.

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

3-[2-[5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethoxy)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 683.75 g/mol, XLogP of 8.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[1-(2-formyloxyethyl)-3,3-dimethyl-5-(trifluoromethoxy)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 76796768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).