1-[3-methyl-5-[2-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid

C21H19F3N2O2 — CID 126644743

IUPAC1-[3-methyl-5-[2-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
SMILESCc1cc(N2CC(C(=O)O)C2)cc(-n2c(C)cc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C21H19F3N2O2/c1-12-5-17(25-10-15(11-25)20(27)28)9-18(6-12)26-13(2)7-14-8-16(21(22,23)24)3-4-19(14)26/h3-9,15H,10-11H2,1-2H3,(H,27,28)
InChIKeyODJDKDGDAHWWMQ-UHFFFAOYSA-N
MW388.39 g/mol
LogP4.79
Rot. Bonds3

About 1-[3-methyl-5-[2-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid

1-[3-methyl-5-[2-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid (PubChem CID 126644743) has the molecular formula C21H19F3N2O2 and a molecular weight of 388.39 g/mol. Its IUPAC name is 1-[3-methyl-5-[2-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-methyl-5-[2-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
PubChem CID126644743
Molecular FormulaC21H19F3N2O2
Molecular Weight388.39 g/mol
Exact Mass388.14
IUPAC Name1-[3-methyl-5-[2-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
SMILESCc1cc(N2CC(C(=O)O)C2)cc(-n2c(C)cc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C21H19F3N2O2/c1-12-5-17(25-10-15(11-25)20(27)28)9-18(6-12)26-13(2)7-14-8-16(21(22,23)24)3-4-19(14)26/h3-9,15H,10-11H2,1-2H3,(H,27,28)
InChIKeyODJDKDGDAHWWMQ-UHFFFAOYSA-N
XLogP4.79
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-5-[2-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-methyl-5-[2-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid (CID 126644743) is 1-[3-methyl-5-[2-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-methyl-5-[2-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-methyl-5-[2-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid is Cc1cc(N2CC(C(=O)O)C2)cc(-n2c(C)cc3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of 1-[3-methyl-5-[2-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is ODJDKDGDAHWWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O2/c1-12-5-17(25-10-15(11-25)20(27)28)9-18(6-12)26-13(2)7-14-8-16(21(22,23)24)3-4-19(14)26/h3-9,15H,10-11H2,1-2H3,(H,27,28).
What are the key properties of 1-[3-methyl-5-[2-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid?
1-[3-methyl-5-[2-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 388.39 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-5-[2-methyl-5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 126644743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).