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

C22H26FNO2 — CID 18466756

IUPAC(2E,4E,6E)-7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid
SMILESCC(/C=C/C(F)=C(/C)c1ccc2c(c1)c(C)c(C)n2C(C)C)=C\C(=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)/b9-7+,14-11+,20-16+
InChIKeyLMPHYDMNLZUXIF-RXRKVSCYSA-N
MW355.45 g/mol
LogP6.13
Rot. Bonds5

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

(2E,4E,6E)-7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid (PubChem CID 18466756) has the molecular formula C22H26FNO2 and a molecular weight of 355.45 g/mol. Its IUPAC name is (2E,4E,6E)-7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid
PubChem CID18466756
Molecular FormulaC22H26FNO2
Molecular Weight355.45 g/mol
Exact Mass355.19
IUPAC Name(2E,4E,6E)-7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid
SMILESCC(/C=C/C(F)=C(/C)c1ccc2c(c1)c(C)c(C)n2C(C)C)=C\C(=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)/b9-7+,14-11+,20-16+
InChIKeyLMPHYDMNLZUXIF-RXRKVSCYSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid (CID 18466756) is (2E,4E,6E)-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 (2E,4E,6E)-7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid is CC(/C=C/C(F)=C(/C)c1ccc2c(c1)c(C)c(C)n2C(C)C)=C\C(=O)O.
What is the InChIKey of (2E,4E,6E)-7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
The InChIKey is LMPHYDMNLZUXIF-RXRKVSCYSA-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)/b9-7+,14-11+,20-16+.
What are the key properties of (2E,4E,6E)-7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
(2E,4E,6E)-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 (2E,4E,6E)-7-(2,3-dimethyl-1-propan-2-ylindol-5-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 18466756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).