1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)-6,7-dihydroindol-2-yl]methyl]benzoyl]azetidine-3-carboxylic acid

C23H21Cl2F3N2O3 — CID 162613887

About 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)-6,7-dihydroindol-2-yl]methyl]benzoyl]azetidine-3-carboxylic acid

1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)-6,7-dihydroindol-2-yl]methyl]benzoyl]azetidine-3-carboxylic acid (PubChem CID 162613887) has the molecular formula C23H21Cl2F3N2O3 and a molecular weight of 501.33 g/mol. Its IUPAC name is 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)-6,7-dihydroindol-2-yl]methyl]benzoyl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)-6,7-dihydroindol-2-yl]methyl]benzoyl]azetidine-3-carboxylic acid
• PubChem CID: 162613887
• Molecular Formula: C23H21Cl2F3N2O3
• Molecular Weight: 501.33 g/mol
• Exact Mass: 500.09
• IUPAC Name: 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)-6,7-dihydroindol-2-yl]methyl]benzoyl]azetidine-3-carboxylic acid
• SMILES: CC1=CC(C(F)(F)F)Cc2c1cc(Cc1c(Cl)ccc(C(=O)N3CC(C(=O)O)C3)c1Cl)n2C
• InChI: InChI=1S/C23H21Cl2F3N2O3/c1-11-5-13(23(26,27)28)6-19-16(11)7-14(29(19)2)8-17-18(24)4-3-15(20(17)25)21(31)30-9-12(10-30)22(32)33/h3-5,7,12-13H,6,8-10H2,1-2H3,(H,32,33)
• InChIKey: BQNMCJFGEOTDFL-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 62.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.33
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)-6,7-dihydroindol-2-yl]methyl]benzoyl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)-6,7-dihydroindol-2-yl]methyl]benzoyl]azetidine-3-carboxylic acid (CID 162613887) is 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)-6,7-dihydroindol-2-yl]methyl]benzoyl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)-6,7-dihydroindol-2-yl]methyl]benzoyl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)-6,7-dihydroindol-2-yl]methyl]benzoyl]azetidine-3-carboxylic acid is CC1=CC(C(F)(F)F)Cc2c1cc(Cc1c(Cl)ccc(C(=O)N3CC(C(=O)O)C3)c1Cl)n2C.

What is the InChIKey of 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)-6,7-dihydroindol-2-yl]methyl]benzoyl]azetidine-3-carboxylic acid?

The InChIKey is BQNMCJFGEOTDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F3N2O3/c1-11-5-13(23(26,27)28)6-19-16(11)7-14(29(19)2)8-17-18(24)4-3-15(20(17)25)21(31)30-9-12(10-30)22(32)33/h3-5,7,12-13H,6,8-10H2,1-2H3,(H,32,33).

What are the key properties of 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)-6,7-dihydroindol-2-yl]methyl]benzoyl]azetidine-3-carboxylic acid?

1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)-6,7-dihydroindol-2-yl]methyl]benzoyl]azetidine-3-carboxylic acid has a molecular weight of 501.33 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)-6,7-dihydroindol-2-yl]methyl]benzoyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 162613887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).