2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzoic acid

C19H16Cl2F3NO3 — CID 146494096

IUPAC2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzoic acid
SMILESCc1cc(OC(F)(F)F)cc2c1N(Cc1c(Cl)ccc(C(=O)O)c1Cl)CC2C
InChIInChI=1S/C19H16Cl2F3NO3/c1-9-5-11(28-19(22,23)24)6-13-10(2)7-25(17(9)13)8-14-15(20)4-3-12(16(14)21)18(26)27/h3-6,10H,7-8H2,1-2H3,(H,26,27)
InChIKeyFXAJNXPOZCTJKA-UHFFFAOYSA-N
MW434.24 g/mol
LogP6.02
Rot. Bonds4

About 2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzoic acid

2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzoic acid (PubChem CID 146494096) has the molecular formula C19H16Cl2F3NO3 and a molecular weight of 434.24 g/mol. Its IUPAC name is 2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzoic acid
PubChem CID146494096
Molecular FormulaC19H16Cl2F3NO3
Molecular Weight434.24 g/mol
Exact Mass433.05
IUPAC Name2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzoic acid
SMILESCc1cc(OC(F)(F)F)cc2c1N(Cc1c(Cl)ccc(C(=O)O)c1Cl)CC2C
InChIInChI=1S/C19H16Cl2F3NO3/c1-9-5-11(28-19(22,23)24)6-13-10(2)7-25(17(9)13)8-14-15(20)4-3-12(16(14)21)18(26)27/h3-6,10H,7-8H2,1-2H3,(H,26,27)
InChIKeyFXAJNXPOZCTJKA-UHFFFAOYSA-N
XLogP6.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.24
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzoic 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 2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzoic acid?
The IUPAC name of 2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzoic acid (CID 146494096) is 2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzoic acid?
The canonical SMILES for 2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzoic acid is Cc1cc(OC(F)(F)F)cc2c1N(Cc1c(Cl)ccc(C(=O)O)c1Cl)CC2C.
What is the InChIKey of 2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzoic acid?
The InChIKey is FXAJNXPOZCTJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2F3NO3/c1-9-5-11(28-19(22,23)24)6-13-10(2)7-25(17(9)13)8-14-15(20)4-3-12(16(14)21)18(26)27/h3-6,10H,7-8H2,1-2H3,(H,26,27).
What are the key properties of 2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzoic acid?
2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzoic acid has a molecular weight of 434.24 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-[[3,7-dimethyl-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 146494096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).