7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid

C22H26FNO2 — CID 54041408

IUPAC7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid
SMILESCC(C=CC(F)=C(C)c1ccc2c(c1)c(C)c(C)n2C(C)C)=CC(=O)O
InChIInChI=1S/C22H26FNO2/c1-13(2)24-17(6)15(4)19-12-18(8-10-21(19)24)16(5)20(23)9-7-14(3)11-22(25)26/h7-13H,1-6H3,(H,25,26)
InChIKeyLMPHYDMNLZUXIF-UHFFFAOYSA-N
MW355.45 g/mol
LogP6.13
Rot. Bonds5

About 7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid

7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid (PubChem CID 54041408) has the molecular formula C22H26FNO2 and a molecular weight of 355.45 g/mol. Its IUPAC name is 7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid
PubChem CID54041408
Molecular FormulaC22H26FNO2
Molecular Weight355.45 g/mol
Exact Mass355.19
IUPAC Name7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid
SMILESCC(C=CC(F)=C(C)c1ccc2c(c1)c(C)c(C)n2C(C)C)=CC(=O)O
InChIInChI=1S/C22H26FNO2/c1-13(2)24-17(6)15(4)19-12-18(8-10-21(19)24)16(5)20(23)9-7-14(3)11-22(25)26/h7-13H,1-6H3,(H,25,26)
InChIKeyLMPHYDMNLZUXIF-UHFFFAOYSA-N
XLogP6.13
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.45
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of 7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid (CID 54041408) is 7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for 7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for 7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid is CC(C=CC(F)=C(C)c1ccc2c(c1)c(C)c(C)n2C(C)C)=CC(=O)O.
What is the InChIKey of 7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
The InChIKey is LMPHYDMNLZUXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO2/c1-13(2)24-17(6)15(4)19-12-18(8-10-21(19)24)16(5)20(23)9-7-14(3)11-22(25)26/h7-13H,1-6H3,(H,25,26).
What are the key properties of 7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid has a molecular weight of 355.45 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 54041408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).