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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Related Compounds

4-[4-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperazin-1-yl]benzamide
CID 86969214
[4-(oxan-4-yloxy)piperidin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone
CID 99809959
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone
CID 86821428
1-(6-bromo-4-fluoro-1H-indole-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259214
[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone
CID 86958970
N-[(3R)-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]piperidin-3-yl]prop-2-enamide
CID 166424560
N-[2-[1-(hydroxymethyl)cyclopropyl]ethyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
CID 166236291
[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(trifluoromethoxy)-1H-indol-2-yl]methanone
CID 128988322
1-(6-ethoxy-1H-indole-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 119168568
1-[4-(6-methoxy-1H-indole-2-carbonyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 38494769
(5-chloro-1H-indol-2-yl)-[7-[[4-(trifluoromethoxy)phenyl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methanone
CID 138403807
4-methyl-4-[[6-(trifluoromethoxy)-1H-indole-2-carbonyl]amino]pentanoic acid
CID 119204049

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).