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

C20H17F3N2O2 — CID 118331444

IUPAC1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
SMILESCc1cc(N2CC(C(=O)O)C2)cc(-n2ccc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C20H17F3N2O2/c1-12-6-16(24-10-14(11-24)19(26)27)9-17(7-12)25-5-4-13-8-15(20(21,22)23)2-3-18(13)25/h2-9,14H,10-11H2,1H3,(H,26,27)
InChIKeyDMDBJXPCVYUMJN-UHFFFAOYSA-N
MW374.36 g/mol
LogP4.48
Rot. Bonds3

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

1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid (PubChem CID 118331444) has the molecular formula C20H17F3N2O2 and a molecular weight of 374.36 g/mol. Its IUPAC name is 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
PubChem CID118331444
Molecular FormulaC20H17F3N2O2
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC Name1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid
SMILESCc1cc(N2CC(C(=O)O)C2)cc(-n2ccc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C20H17F3N2O2/c1-12-6-16(24-10-14(11-24)19(26)27)9-17(7-12)25-5-4-13-8-15(20(21,22)23)2-3-18(13)25/h2-9,14H,10-11H2,1H3,(H,26,27)
InChIKeyDMDBJXPCVYUMJN-UHFFFAOYSA-N
XLogP4.48
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 54.48
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-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid (CID 118331444) is 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid is Cc1cc(N2CC(C(=O)O)C2)cc(-n2ccc3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is DMDBJXPCVYUMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2/c1-12-6-16(24-10-14(11-24)19(26)27)9-17(7-12)25-5-4-13-8-15(20(21,22)23)2-3-18(13)25/h2-9,14H,10-11H2,1H3,(H,26,27).
What are the key properties of 1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid?
1-[3-methyl-5-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 374.36 g/mol, XLogP of 4.48, 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-[5-(trifluoromethyl)indol-1-yl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 118331444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).