3-methyl-4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]benzoic acid

C21H16F3N3O2 — CID 58200561

IUPAC3-methyl-4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cc2cc(-c3cc(C(F)(F)F)nn3C)ccc2[nH]1
InChIInChI=1S/C21H16F3N3O2/c1-11-7-13(20(28)29)3-5-15(11)17-9-14-8-12(4-6-16(14)25-17)18-10-19(21(22,23)24)26-27(18)2/h3-10,25H,1-2H3,(H,28,29)
InChIKeyIOIIASHGWVCQBC-UHFFFAOYSA-N
MW399.37 g/mol
LogP5.26
Rot. Bonds3

About 3-methyl-4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]benzoic acid

3-methyl-4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]benzoic acid (PubChem CID 58200561) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is 3-methyl-4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]benzoic acid
PubChem CID58200561
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC Name3-methyl-4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]benzoic acid
SMILESCc1cc(C(=O)O)ccc1-c1cc2cc(-c3cc(C(F)(F)F)nn3C)ccc2[nH]1
InChIInChI=1S/C21H16F3N3O2/c1-11-7-13(20(28)29)3-5-15(11)17-9-14-8-12(4-6-16(14)25-17)18-10-19(21(22,23)24)26-27(18)2/h3-10,25H,1-2H3,(H,28,29)
InChIKeyIOIIASHGWVCQBC-UHFFFAOYSA-N
XLogP5.26
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.37
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]benzoic acid?
The IUPAC name of 3-methyl-4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]benzoic acid (CID 58200561) is 3-methyl-4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]benzoic acid.
What is the SMILES notation for 3-methyl-4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]benzoic acid?
The canonical SMILES for 3-methyl-4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]benzoic acid is Cc1cc(C(=O)O)ccc1-c1cc2cc(-c3cc(C(F)(F)F)nn3C)ccc2[nH]1.
What is the InChIKey of 3-methyl-4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]benzoic acid?
The InChIKey is IOIIASHGWVCQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c1-11-7-13(20(28)29)3-5-15(11)17-9-14-8-12(4-6-16(14)25-17)18-10-19(21(22,23)24)26-27(18)2/h3-10,25H,1-2H3,(H,28,29).
What are the key properties of 3-methyl-4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]benzoic acid?
3-methyl-4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]benzoic acid has a molecular weight of 399.37 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-1H-indol-2-yl]benzoic acid is sourced from PubChem (CID 58200561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).