4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)-4,5-dihydroindol-2-yl]methyl]pyridine-3-carboxylic acid

C18H15Cl2F3N2O2 — CID 149224153

IUPAC4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)-4,5-dihydroindol-2-yl]methyl]pyridine-3-carboxylic acid
SMILESCC1CC(C(F)(F)F)=Cc2c1cc(Cc1c(Cl)ncc(C(=O)O)c1Cl)n2C
InChIInChI=1S/C18H15Cl2F3N2O2/c1-8-3-9(18(21,22)23)4-14-11(8)5-10(25(14)2)6-12-15(19)13(17(26)27)7-24-16(12)20/h4-5,7-8H,3,6H2,1-2H3,(H,26,27)
InChIKeyXJAFIGHBYSEUDK-UHFFFAOYSA-N
MW419.23 g/mol
LogP5.47
Rot. Bonds3

About 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)-4,5-dihydroindol-2-yl]methyl]pyridine-3-carboxylic acid

4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)-4,5-dihydroindol-2-yl]methyl]pyridine-3-carboxylic acid (PubChem CID 149224153) has the molecular formula C18H15Cl2F3N2O2 and a molecular weight of 419.23 g/mol. Its IUPAC name is 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)-4,5-dihydroindol-2-yl]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)-4,5-dihydroindol-2-yl]methyl]pyridine-3-carboxylic acid
PubChem CID149224153
Molecular FormulaC18H15Cl2F3N2O2
Molecular Weight419.23 g/mol
Exact Mass418.05
IUPAC Name4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)-4,5-dihydroindol-2-yl]methyl]pyridine-3-carboxylic acid
SMILESCC1CC(C(F)(F)F)=Cc2c1cc(Cc1c(Cl)ncc(C(=O)O)c1Cl)n2C
InChIInChI=1S/C18H15Cl2F3N2O2/c1-8-3-9(18(21,22)23)4-14-11(8)5-10(25(14)2)6-12-15(19)13(17(26)27)7-24-16(12)20/h4-5,7-8H,3,6H2,1-2H3,(H,26,27)
InChIKeyXJAFIGHBYSEUDK-UHFFFAOYSA-N
XLogP5.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.23
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)-4,5-dihydroindol-2-yl]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)-4,5-dihydroindol-2-yl]methyl]pyridine-3-carboxylic acid (CID 149224153) is 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)-4,5-dihydroindol-2-yl]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)-4,5-dihydroindol-2-yl]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)-4,5-dihydroindol-2-yl]methyl]pyridine-3-carboxylic acid is CC1CC(C(F)(F)F)=Cc2c1cc(Cc1c(Cl)ncc(C(=O)O)c1Cl)n2C.
What is the InChIKey of 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)-4,5-dihydroindol-2-yl]methyl]pyridine-3-carboxylic acid?
The InChIKey is XJAFIGHBYSEUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N2O2/c1-8-3-9(18(21,22)23)4-14-11(8)5-10(25(14)2)6-12-15(19)13(17(26)27)7-24-16(12)20/h4-5,7-8H,3,6H2,1-2H3,(H,26,27).
What are the key properties of 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)-4,5-dihydroindol-2-yl]methyl]pyridine-3-carboxylic acid?
4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)-4,5-dihydroindol-2-yl]methyl]pyridine-3-carboxylic acid has a molecular weight of 419.23 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-[[1,4-dimethyl-6-(trifluoromethyl)-4,5-dihydroindol-2-yl]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 149224153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).