[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-phenylpyrazole-3-carboxylate

C21H17N3O3 — CID 91641525

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-phenylpyrazole-3-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C21H17N3O3/c1-14-20(16-9-5-6-10-17(16)22-14)19(25)13-27-21(26)18-11-12-24(23-18)15-7-3-2-4-8-15/h2-12,22H,13H2,1H3
InChIKeyFMWQLVBOFIBXKB-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.70
Rot. Bonds5

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-phenylpyrazole-3-carboxylate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-phenylpyrazole-3-carboxylate (PubChem CID 91641525) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-phenylpyrazole-3-carboxylate
PubChem CID91641525
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-phenylpyrazole-3-carboxylate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccn(-c2ccccc2)n1
InChIInChI=1S/C21H17N3O3/c1-14-20(16-9-5-6-10-17(16)22-14)19(25)13-27-21(26)18-11-12-24(23-18)15-7-3-2-4-8-15/h2-12,22H,13H2,1H3
InChIKeyFMWQLVBOFIBXKB-UHFFFAOYSA-N
XLogP3.70
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] benzoate
CID 2689613
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7209430
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 7448292
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylbutanoate
CID 47003724
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806393
ethyl 1-phenylpyrazole-3-carboxylate;5-methylbenzene-1,3-dicarboxylic acid
CID 174407348
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7862850
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 2689740
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-oxo-2,4-dihydro-1H-pyridazine-6-carboxylate
CID 2415083
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843521
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010293
ethyl 1-[3-[(3-bromo-1H-indole-2-carbonyl)amino]phenyl]pyrazole-3-carboxylate
CID 55963220

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-phenylpyrazole-3-carboxylate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-phenylpyrazole-3-carboxylate (CID 91641525) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-phenylpyrazole-3-carboxylate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-phenylpyrazole-3-carboxylate is Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccn(-c2ccccc2)n1.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-phenylpyrazole-3-carboxylate?
The InChIKey is FMWQLVBOFIBXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-14-20(16-9-5-6-10-17(16)22-14)19(25)13-27-21(26)18-11-12-24(23-18)15-7-3-2-4-8-15/h2-12,22H,13H2,1H3.
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-phenylpyrazole-3-carboxylate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-phenylpyrazole-3-carboxylate has a molecular weight of 359.39 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 91641525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).