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

C18H13F3N2O3 — CID 18542320

IUPAC2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid
SMILESCc1ccnc(C(=O)c2[nH]c3ccc(C(F)(F)F)cc3c2CC(=O)O)c1
InChIInChI=1S/C18H13F3N2O3/c1-9-4-5-22-14(6-9)17(26)16-12(8-15(24)25)11-7-10(18(19,20)21)2-3-13(11)23-16/h2-7,23H,8H2,1H3,(H,24,25)
InChIKeyUVHKKXATRFCHKH-UHFFFAOYSA-N
MW362.31 g/mol
LogP3.75
Rot. Bonds4

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

2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid (PubChem CID 18542320) has the molecular formula C18H13F3N2O3 and a molecular weight of 362.31 g/mol. Its IUPAC name is 2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid
PubChem CID18542320
Molecular FormulaC18H13F3N2O3
Molecular Weight362.31 g/mol
Exact Mass362.09
IUPAC Name2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid
SMILESCc1ccnc(C(=O)c2[nH]c3ccc(C(F)(F)F)cc3c2CC(=O)O)c1
InChIInChI=1S/C18H13F3N2O3/c1-9-4-5-22-14(6-9)17(26)16-12(8-15(24)25)11-7-10(18(19,20)21)2-3-13(11)23-16/h2-7,23H,8H2,1H3,(H,24,25)
InChIKeyUVHKKXATRFCHKH-UHFFFAOYSA-N
XLogP3.75
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(trifluoromethyl)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid (CID 18542320) is 2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid is Cc1ccnc(C(=O)c2[nH]c3ccc(C(F)(F)F)cc3c2CC(=O)O)c1.
What is the InChIKey of 2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid?
The InChIKey is UVHKKXATRFCHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O3/c1-9-4-5-22-14(6-9)17(26)16-12(8-15(24)25)11-7-10(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-(trifluoromethyl)-1H-indol-3-yl]acetic acid?
2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid has a molecular weight of 362.31 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpyridine-2-carbonyl)-5-(trifluoromethyl)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 18542320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).