methyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

C21H19N3O4 — CID 2442994

IUPACmethyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)N1CCc2ccccc21
InChIInChI=1S/C21H19N3O4/c1-27-21(26)20-18(13-24(22-20)16-8-3-2-4-9-16)28-14-19(25)23-12-11-15-7-5-6-10-17(15)23/h2-10,13H,11-12,14H2,1H3
InChIKeyFEWDCBUSIXHXKX-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.63
Rot. Bonds5

About methyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate

methyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (PubChem CID 2442994) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
PubChem CID2442994
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Namemethyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccccc2)cc1OCC(=O)N1CCc2ccccc21
InChIInChI=1S/C21H19N3O4/c1-27-21(26)20-18(13-24(22-20)16-8-3-2-4-9-16)28-14-19(25)23-12-11-15-7-5-6-10-17(15)23/h2-10,13H,11-12,14H2,1H3
InChIKeyFEWDCBUSIXHXKX-UHFFFAOYSA-N
XLogP2.63
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate (CID 2442994) is methyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is COC(=O)c1nn(-c2ccccc2)cc1OCC(=O)N1CCc2ccccc21.
What is the InChIKey of methyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
The InChIKey is FEWDCBUSIXHXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-27-21(26)20-18(13-24(22-20)16-8-3-2-4-9-16)28-14-19(25)23-12-11-15-7-5-6-10-17(15)23/h2-10,13H,11-12,14H2,1H3.
What are the key properties of methyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate?
methyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 2442994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).