3-fluoro-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid

C15H12F4N2O4 — CID 119258701

IUPAC3-fluoro-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(c1cc2ccc(OC(F)(F)F)cc2[nH]1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C15H12F4N2O4/c16-14(13(23)24)3-4-21(7-14)12(22)11-5-8-1-2-9(6-10(8)20-11)25-15(17,18)19/h1-2,5-6,20H,3-4,7H2,(H,23,24)
InChIKeyMIOBAWRJJUZNPF-UHFFFAOYSA-N
MW360.26 g/mol
LogP2.71
Rot. Bonds3

About 3-fluoro-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid

3-fluoro-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 119258701) has the molecular formula C15H12F4N2O4 and a molecular weight of 360.26 g/mol. Its IUPAC name is 3-fluoro-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID119258701
Molecular FormulaC15H12F4N2O4
Molecular Weight360.26 g/mol
Exact Mass360.07
IUPAC Name3-fluoro-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(c1cc2ccc(OC(F)(F)F)cc2[nH]1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C15H12F4N2O4/c16-14(13(23)24)3-4-21(7-14)12(22)11-5-8-1-2-9(6-10(8)20-11)25-15(17,18)19/h1-2,5-6,20H,3-4,7H2,(H,23,24)
InChIKeyMIOBAWRJJUZNPF-UHFFFAOYSA-N
XLogP2.71
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid (CID 119258701) is 3-fluoro-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid is O=C(c1cc2ccc(OC(F)(F)F)cc2[nH]1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 3-fluoro-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MIOBAWRJJUZNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F4N2O4/c16-14(13(23)24)3-4-21(7-14)12(22)11-5-8-1-2-9(6-10(8)20-11)25-15(17,18)19/h1-2,5-6,20H,3-4,7H2,(H,23,24).
What are the key properties of 3-fluoro-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid?
3-fluoro-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 360.26 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).