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

C18H13F3N2O4 — CID 18542198

IUPAC2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
SMILESCc1ccnc(C(=O)c2[nH]c3ccc(OC(F)(F)F)cc3c2CC(=O)O)c1
InChIInChI=1S/C18H13F3N2O4/c1-9-4-5-22-14(6-9)17(26)16-12(8-15(24)25)11-7-10(27-18(19,20)21)2-3-13(11)23-16/h2-7,23H,8H2,1H3,(H,24,25)
InChIKeyXAVZMVCQMPSHMP-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.63
Rot. Bonds5

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

2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid (PubChem CID 18542198) has the molecular formula C18H13F3N2O4 and a molecular weight of 378.31 g/mol. Its IUPAC name is 2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
PubChem CID18542198
Molecular FormulaC18H13F3N2O4
Molecular Weight378.31 g/mol
Exact Mass378.08
IUPAC Name2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
SMILESCc1ccnc(C(=O)c2[nH]c3ccc(OC(F)(F)F)cc3c2CC(=O)O)c1
InChIInChI=1S/C18H13F3N2O4/c1-9-4-5-22-14(6-9)17(26)16-12(8-15(24)25)11-7-10(27-18(19,20)21)2-3-13(11)23-16/h2-7,23H,8H2,1H3,(H,24,25)
InChIKeyXAVZMVCQMPSHMP-UHFFFAOYSA-N
XLogP3.63
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.63
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-methylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid (CID 18542198) is 2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid is Cc1ccnc(C(=O)c2[nH]c3ccc(OC(F)(F)F)cc3c2CC(=O)O)c1.
What is the InChIKey of 2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid?
The InChIKey is XAVZMVCQMPSHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4/c1-9-4-5-22-14(6-9)17(26)16-12(8-15(24)25)11-7-10(27-18(19,20)21)2-3-13(11)23-16/h2-7,23H,8H2,1H3,(H,24,25).
What are the key properties of 2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid?
2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid has a molecular weight of 378.31 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 18542198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).