ethyl 5-(3-cyano-2-oxopropoxy)-1-ethyl-2-methylindole-3-carboxylate

C18H20N2O4 — CID 23735092

IUPACethyl 5-(3-cyano-2-oxopropoxy)-1-ethyl-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(CC)c2ccc(OCC(=O)CC#N)cc12
InChIInChI=1S/C18H20N2O4/c1-4-20-12(3)17(18(22)23-5-2)15-10-14(6-7-16(15)20)24-11-13(21)8-9-19/h6-7,10H,4-5,8,11H2,1-3H3
InChIKeyIPVGANMPNYABRK-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.01
Rot. Bonds7

About ethyl 5-(3-cyano-2-oxopropoxy)-1-ethyl-2-methylindole-3-carboxylate

ethyl 5-(3-cyano-2-oxopropoxy)-1-ethyl-2-methylindole-3-carboxylate (PubChem CID 23735092) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is ethyl 5-(3-cyano-2-oxopropoxy)-1-ethyl-2-methylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-cyano-2-oxopropoxy)-1-ethyl-2-methylindole-3-carboxylate
PubChem CID23735092
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Nameethyl 5-(3-cyano-2-oxopropoxy)-1-ethyl-2-methylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(CC)c2ccc(OCC(=O)CC#N)cc12
InChIInChI=1S/C18H20N2O4/c1-4-20-12(3)17(18(22)23-5-2)15-10-14(6-7-16(15)20)24-11-13(21)8-9-19/h6-7,10H,4-5,8,11H2,1-3H3
InChIKeyIPVGANMPNYABRK-UHFFFAOYSA-N
XLogP3.01
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-[2-[(2,5-dimethylpyrrol-1-yl)amino]-2-oxoethoxy]-1-(2-hydroxyethyl)-2-methylindole-3-carboxylate
CID 125113663
ethyl 5-methoxy-1-(2-methoxyethyl)-2-methylindole-3-carboxylate
CID 99990777
ethyl 5-(2-ethoxy-2-oxoethoxy)-1-(4-ethoxyphenyl)-2-methylindole-3-carboxylate
CID 1038232
[1-ethyl-2-methyl-5-(trifluoromethoxy)indol-3-yl]-(4-methylphenyl)methanone
CID 162552113
2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium
CID 4075047
ethyl 1,2-dimethyl-5-(2-phenoxyacetyl)oxyindole-3-carboxylate
CID 1319681
ethyl 1-(3-chlorophenyl)-2-methyl-5-phenacyloxyindole-3-carboxylate
CID 23992877
ethyl 2-(3-acetyl-1-benzyl-2-methylindol-5-yl)oxyacetate
CID 1082711
ethyl 2-methyl-5-(oxiran-2-ylmethoxy)-1-[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]indole-3-carboxylate
CID 59898379
ethyl 1-benzyl-5-(2-fluorobenzoyl)oxy-2-methylindole-3-carboxylate
CID 1224160
ethyl 5-methoxy-2-methyl-1-[2-(4-methylpiperazine-1,4-diium-1-yl)ethyl]indole-3-carboxylate
CID 6979080
ethyl 5-[(3-cyano-2-pyridinyl)oxy]-1-(4-methoxyphenyl)-2-methylindole-3-carboxylate
CID 1376947

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-cyano-2-oxopropoxy)-1-ethyl-2-methylindole-3-carboxylate?
The IUPAC name of ethyl 5-(3-cyano-2-oxopropoxy)-1-ethyl-2-methylindole-3-carboxylate (CID 23735092) is ethyl 5-(3-cyano-2-oxopropoxy)-1-ethyl-2-methylindole-3-carboxylate.
What is the SMILES notation for ethyl 5-(3-cyano-2-oxopropoxy)-1-ethyl-2-methylindole-3-carboxylate?
The canonical SMILES for ethyl 5-(3-cyano-2-oxopropoxy)-1-ethyl-2-methylindole-3-carboxylate is CCOC(=O)c1c(C)n(CC)c2ccc(OCC(=O)CC#N)cc12.
What is the InChIKey of ethyl 5-(3-cyano-2-oxopropoxy)-1-ethyl-2-methylindole-3-carboxylate?
The InChIKey is IPVGANMPNYABRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-4-20-12(3)17(18(22)23-5-2)15-10-14(6-7-16(15)20)24-11-13(21)8-9-19/h6-7,10H,4-5,8,11H2,1-3H3.
What are the key properties of ethyl 5-(3-cyano-2-oxopropoxy)-1-ethyl-2-methylindole-3-carboxylate?
ethyl 5-(3-cyano-2-oxopropoxy)-1-ethyl-2-methylindole-3-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-cyano-2-oxopropoxy)-1-ethyl-2-methylindole-3-carboxylate is sourced from PubChem (CID 23735092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).