2-[2-(4-ethylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid

C19H15F3N2O4 — CID 18542282

IUPAC2-[2-(4-ethylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
SMILESCCc1ccnc(C(=O)c2[nH]c3ccc(OC(F)(F)F)cc3c2CC(=O)O)c1
InChIInChI=1S/C19H15F3N2O4/c1-2-10-5-6-23-15(7-10)18(27)17-13(9-16(25)26)12-8-11(28-19(20,21)22)3-4-14(12)24-17/h3-8,24H,2,9H2,1H3,(H,25,26)
InChIKeyJXSPPEWQPDAQFQ-UHFFFAOYSA-N
MW392.33 g/mol
LogP3.88
Rot. Bonds6

About 2-[2-(4-ethylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid

2-[2-(4-ethylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid (PubChem CID 18542282) has the molecular formula C19H15F3N2O4 and a molecular weight of 392.33 g/mol. Its IUPAC name is 2-[2-(4-ethylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-ethylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
PubChem CID18542282
Molecular FormulaC19H15F3N2O4
Molecular Weight392.33 g/mol
Exact Mass392.10
IUPAC Name2-[2-(4-ethylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
SMILESCCc1ccnc(C(=O)c2[nH]c3ccc(OC(F)(F)F)cc3c2CC(=O)O)c1
InChIInChI=1S/C19H15F3N2O4/c1-2-10-5-6-23-15(7-10)18(27)17-13(9-16(25)26)12-8-11(28-19(20,21)22)3-4-14(12)24-17/h3-8,24H,2,9H2,1H3,(H,25,26)
InChIKeyJXSPPEWQPDAQFQ-UHFFFAOYSA-N
XLogP3.88
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-ethylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid (CID 18542282) is 2-[2-(4-ethylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-ethylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-ethylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid is CCc1ccnc(C(=O)c2[nH]c3ccc(OC(F)(F)F)cc3c2CC(=O)O)c1.
What is the InChIKey of 2-[2-(4-ethylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid?
The InChIKey is JXSPPEWQPDAQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O4/c1-2-10-5-6-23-15(7-10)18(27)17-13(9-16(25)26)12-8-11(28-19(20,21)22)3-4-14(12)24-17/h3-8,24H,2,9H2,1H3,(H,25,26).
What are the key properties of 2-[2-(4-ethylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid?
2-[2-(4-ethylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid has a molecular weight of 392.33 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 18542282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).