5-(1H-pyrazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid

C21H16F3N3O4 — CID 71212140

IUPAC5-(1H-pyrazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(-c3cn[nH]c3)ccc2n1CCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H16F3N3O4/c22-21(23,24)31-17-4-2-16(3-5-17)30-8-7-27-18-6-1-13(15-11-25-26-12-15)9-14(18)10-19(27)20(28)29/h1-6,9-12H,7-8H2,(H,25,26)(H,28,29)
InChIKeyFXSOJOOBEOVCIO-UHFFFAOYSA-N
MW431.37 g/mol
LogP4.71
Rot. Bonds7

About 5-(1H-pyrazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid

5-(1H-pyrazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid (PubChem CID 71212140) has the molecular formula C21H16F3N3O4 and a molecular weight of 431.37 g/mol. Its IUPAC name is 5-(1H-pyrazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid.

Molecular Properties

Compound Name5-(1H-pyrazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid
PubChem CID71212140
Molecular FormulaC21H16F3N3O4
Molecular Weight431.37 g/mol
Exact Mass431.11
IUPAC Name5-(1H-pyrazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(-c3cn[nH]c3)ccc2n1CCOc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H16F3N3O4/c22-21(23,24)31-17-4-2-16(3-5-17)30-8-7-27-18-6-1-13(15-11-25-26-12-15)9-14(18)10-19(27)20(28)29/h1-6,9-12H,7-8H2,(H,25,26)(H,28,29)
InChIKeyFXSOJOOBEOVCIO-UHFFFAOYSA-N
XLogP4.71
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1H-pyrazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid?
The IUPAC name of 5-(1H-pyrazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid (CID 71212140) is 5-(1H-pyrazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid.
What is the SMILES notation for 5-(1H-pyrazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid?
The canonical SMILES for 5-(1H-pyrazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid is O=C(O)c1cc2cc(-c3cn[nH]c3)ccc2n1CCOc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-(1H-pyrazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid?
The InChIKey is FXSOJOOBEOVCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O4/c22-21(23,24)31-17-4-2-16(3-5-17)30-8-7-27-18-6-1-13(15-11-25-26-12-15)9-14(18)10-19(27)20(28)29/h1-6,9-12H,7-8H2,(H,25,26)(H,28,29).
What are the key properties of 5-(1H-pyrazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid?
5-(1H-pyrazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid has a molecular weight of 431.37 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-pyrazol-4-yl)-1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]indole-2-carboxylic acid is sourced from PubChem (CID 71212140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).