[2-(4-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate

C21H16FN3O3 — CID 71885263

IUPAC[2-(4-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate
SMILESCc1cccc2[nH]cc(C(=O)COC(=O)c3ccn(-c4cccc(F)c4)n3)c12
InChIInChI=1S/C21H16FN3O3/c1-13-4-2-7-17-20(13)16(11-23-17)19(26)12-28-21(27)18-8-9-25(24-18)15-6-3-5-14(22)10-15/h2-11,23H,12H2,1H3
InChIKeyVLKUJIBHGPFSKR-UHFFFAOYSA-N
MW377.38 g/mol
LogP3.84
Rot. Bonds5

About [2-(4-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate

[2-(4-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 71885263) has the molecular formula C21H16FN3O3 and a molecular weight of 377.38 g/mol. Its IUPAC name is [2-(4-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate
PubChem CID71885263
Molecular FormulaC21H16FN3O3
Molecular Weight377.38 g/mol
Exact Mass377.12
IUPAC Name[2-(4-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate
SMILESCc1cccc2[nH]cc(C(=O)COC(=O)c3ccn(-c4cccc(F)c4)n3)c12
InChIInChI=1S/C21H16FN3O3/c1-13-4-2-7-17-20(13)16(11-23-17)19(26)12-28-21(27)18-8-9-25(24-18)15-6-3-5-14(22)10-15/h2-11,23H,12H2,1H3
InChIKeyVLKUJIBHGPFSKR-UHFFFAOYSA-N
XLogP3.84
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of [2-(4-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate (CID 71885263) is [2-(4-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for [2-(4-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for [2-(4-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate is Cc1cccc2[nH]cc(C(=O)COC(=O)c3ccn(-c4cccc(F)c4)n3)c12.
What is the InChIKey of [2-(4-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is VLKUJIBHGPFSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O3/c1-13-4-2-7-17-20(13)16(11-23-17)19(26)12-28-21(27)18-8-9-25(24-18)15-6-3-5-14(22)10-15/h2-11,23H,12H2,1H3.
What are the key properties of [2-(4-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate?
[2-(4-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 377.38 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-1H-indol-3-yl)-2-oxoethyl] 1-(3-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 71885263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).