3-[(Z)-(6-formyloxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid

C26H16F3N2O4+ — CID 155772313

IUPAC3-[(Z)-(6-formyloxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid
SMILESO=COc1ccc2c(c1)[NH+]=C/C2=C(/c1ccc(C(F)(F)F)cc1)c1c[nH]c2cc(C(=O)O)ccc12
InChIInChI=1S/C26H15F3N2O4/c27-26(28,29)16-4-1-14(2-5-16)24(20-11-30-22-9-15(25(33)34)3-7-18(20)22)21-12-31-23-10-17(35-13-32)6-8-19(21)23/h1-13,30H,(H,33,34)/p+1/b24-21+
InChIKeySTCBDQQULHKTLE-DARPEHSRSA-O
MW477.42 g/mol
LogP4.18
Rot. Bonds5

About 3-[(Z)-(6-formyloxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid

3-[(Z)-(6-formyloxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid (PubChem CID 155772313) has the molecular formula C26H16F3N2O4+ and a molecular weight of 477.42 g/mol. Its IUPAC name is 3-[(Z)-(6-formyloxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[(Z)-(6-formyloxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid
PubChem CID155772313
Molecular FormulaC26H16F3N2O4+
Molecular Weight477.42 g/mol
Exact Mass477.11
IUPAC Name3-[(Z)-(6-formyloxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid
SMILESO=COc1ccc2c(c1)[NH+]=C/C2=C(/c1ccc(C(F)(F)F)cc1)c1c[nH]c2cc(C(=O)O)ccc12
InChIInChI=1S/C26H15F3N2O4/c27-26(28,29)16-4-1-14(2-5-16)24(20-11-30-22-9-15(25(33)34)3-7-18(20)22)21-12-31-23-10-17(35-13-32)6-8-19(21)23/h1-13,30H,(H,33,34)/p+1/b24-21+
InChIKeySTCBDQQULHKTLE-DARPEHSRSA-O
XLogP4.18
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-(6-formyloxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid?
The IUPAC name of 3-[(Z)-(6-formyloxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid (CID 155772313) is 3-[(Z)-(6-formyloxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-[(Z)-(6-formyloxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-[(Z)-(6-formyloxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid is O=COc1ccc2c(c1)[NH+]=C/C2=C(/c1ccc(C(F)(F)F)cc1)c1c[nH]c2cc(C(=O)O)ccc12.
What is the InChIKey of 3-[(Z)-(6-formyloxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid?
The InChIKey is STCBDQQULHKTLE-DARPEHSRSA-O. The full InChI is InChI=1S/C26H15F3N2O4/c27-26(28,29)16-4-1-14(2-5-16)24(20-11-30-22-9-15(25(33)34)3-7-18(20)22)21-12-31-23-10-17(35-13-32)6-8-19(21)23/h1-13,30H,(H,33,34)/p+1/b24-21+.
What are the key properties of 3-[(Z)-(6-formyloxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid?
3-[(Z)-(6-formyloxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid has a molecular weight of 477.42 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(6-formyloxyindol-1-ium-3-ylidene)-[4-(trifluoromethyl)phenyl]methyl]-1H-indole-6-carboxylic acid is sourced from PubChem (CID 155772313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).