[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C21H17N3O4 — CID 8662949

IUPAC[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C21H17N3O4/c1-13-20(16-4-2-3-5-17(16)23-13)18(25)12-28-21(27)14-6-8-15(9-7-14)24-19(26)10-11-22/h2-9,23H,10,12H2,1H3,(H,24,26)
InChIKeyFEXPZWAIEHQBQN-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.37
Rot. Bonds6

About [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 8662949) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID8662949
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1
InChIInChI=1S/C21H17N3O4/c1-13-20(16-4-2-3-5-17(16)23-13)18(25)12-28-21(27)14-6-8-15(9-7-14)24-19(26)10-11-22/h2-9,23H,10,12H2,1H3,(H,24,26)
InChIKeyFEXPZWAIEHQBQN-UHFFFAOYSA-N
XLogP3.37
TPSA112.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate with MolForge

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Related Compounds

ethyl 4-[2-[4-[(2-cyanoacetyl)amino]benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41378713
[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-methylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548765
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoate
CID 26450592
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010293
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808244
[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-methyl-4-nitrobenzoate
CID 2689685
(2-benzamido-2-oxoethyl) 4-[(2-cyanoacetyl)amino]benzoate
CID 7808266

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 8662949) is [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is Cc1[nH]c2ccccc2c1C(=O)COC(=O)c1ccc(NC(=O)CC#N)cc1.
What is the InChIKey of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is FEXPZWAIEHQBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-13-20(16-4-2-3-5-17(16)23-13)18(25)12-28-21(27)14-6-8-15(9-7-14)24-19(26)10-11-22/h2-9,23H,10,12H2,1H3,(H,24,26).
What are the key properties of [2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 375.38 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 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] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 8662949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).