[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate

C21H22N2O4 — CID 24519182

IUPAC[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate
SMILESCCOc1ccc(NC(=O)C(C)OC(=O)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C21H22N2O4/c1-4-26-16-11-9-15(10-12-16)23-20(24)14(3)27-21(25)19-13(2)22-18-8-6-5-7-17(18)19/h5-12,14,22H,4H2,1-3H3,(H,23,24)
InChIKeyNCACHMZNRAMVEY-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.06
Rot. Bonds6

About [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate

[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate (PubChem CID 24519182) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate
PubChem CID24519182
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate
SMILESCCOc1ccc(NC(=O)C(C)OC(=O)c2c(C)[nH]c3ccccc23)cc1
InChIInChI=1S/C21H22N2O4/c1-4-26-16-11-9-15(10-12-16)23-20(24)14(3)27-21(25)19-13(2)22-18-8-6-5-7-17(18)19/h5-12,14,22H,4H2,1-3H3,(H,23,24)
InChIKeyNCACHMZNRAMVEY-UHFFFAOYSA-N
XLogP4.06
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1H-indole-2-carboxylate
CID 43015219
2-O-ethyl 4-O-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198438
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735716
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735714
2-O-ethyl 4-O-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278691
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-[(R)-ethylsulfinyl]benzoate
CID 11935994
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 9059616
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 43015341
[1-[2-chloro-5-(diethylsulfamoyl)anilino]-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate
CID 43034077
4-O-ethyl 2-O-[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278339
1-phenylethyl 2-methyl-1H-indole-3-carboxylate
CID 142169853
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751738

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate?
The IUPAC name of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate (CID 24519182) is [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate is CCOc1ccc(NC(=O)C(C)OC(=O)c2c(C)[nH]c3ccccc23)cc1.
What is the InChIKey of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate?
The InChIKey is NCACHMZNRAMVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-4-26-16-11-9-15(10-12-16)23-20(24)14(3)27-21(25)19-13(2)22-18-8-6-5-7-17(18)19/h5-12,14,22H,4H2,1-3H3,(H,23,24).
What are the key properties of [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate?
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 24519182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).