ethyl 2-methyl-1-(4-oxopentanoyl)indole-3-carboxylate

C17H19NO4 — CID 46243178

IUPACethyl 2-methyl-1-(4-oxopentanoyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C(=O)CCC(C)=O)c2ccccc12
InChIInChI=1S/C17H19NO4/c1-4-22-17(21)16-12(3)18(15(20)10-9-11(2)19)14-8-6-5-7-13(14)16/h5-8H,4,9-10H2,1-3H3
InChIKeyFSZIIIXXBMYCBM-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.14
Rot. Bonds5

About ethyl 2-methyl-1-(4-oxopentanoyl)indole-3-carboxylate

ethyl 2-methyl-1-(4-oxopentanoyl)indole-3-carboxylate (PubChem CID 46243178) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is ethyl 2-methyl-1-(4-oxopentanoyl)indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1-(4-oxopentanoyl)indole-3-carboxylate
PubChem CID46243178
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Nameethyl 2-methyl-1-(4-oxopentanoyl)indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C(=O)CCC(C)=O)c2ccccc12
InChIInChI=1S/C17H19NO4/c1-4-22-17(21)16-12(3)18(15(20)10-9-11(2)19)14-8-6-5-7-13(14)16/h5-8H,4,9-10H2,1-3H3
InChIKeyFSZIIIXXBMYCBM-UHFFFAOYSA-N
XLogP3.14
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 2-(methylaminomethyl)-1-phenylindole-3-carboxylate
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tetraethyl octacyclo[16.16.0.02,15.05,14.06,11.019,32.022,31.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene-3,4,20,21-tetracarboxylate
CID 134962471
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213
1-[2-(2-fluorophenoxy)acetyl]-2-methylindole-3-carboxamide
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CID 23150324
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CID 10541758

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1-(4-oxopentanoyl)indole-3-carboxylate?
The IUPAC name of ethyl 2-methyl-1-(4-oxopentanoyl)indole-3-carboxylate (CID 46243178) is ethyl 2-methyl-1-(4-oxopentanoyl)indole-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1-(4-oxopentanoyl)indole-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-1-(4-oxopentanoyl)indole-3-carboxylate is CCOC(=O)c1c(C)n(C(=O)CCC(C)=O)c2ccccc12.
What is the InChIKey of ethyl 2-methyl-1-(4-oxopentanoyl)indole-3-carboxylate?
The InChIKey is FSZIIIXXBMYCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-4-22-17(21)16-12(3)18(15(20)10-9-11(2)19)14-8-6-5-7-13(14)16/h5-8H,4,9-10H2,1-3H3.
What are the key properties of ethyl 2-methyl-1-(4-oxopentanoyl)indole-3-carboxylate?
ethyl 2-methyl-1-(4-oxopentanoyl)indole-3-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1-(4-oxopentanoyl)indole-3-carboxylate is sourced from PubChem (CID 46243178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).