ethyl 4-[2-(4-ethoxy-4-oxobutyl)-1H-indol-3-yl]-4-oxobutanoate

C20H25NO5 — CID 67786587

IUPACethyl 4-[2-(4-ethoxy-4-oxobutyl)-1H-indol-3-yl]-4-oxobutanoate
SMILESCCOC(=O)CCCc1[nH]c2ccccc2c1C(=O)CCC(=O)OCC
InChIInChI=1S/C20H25NO5/c1-3-25-18(23)11-7-10-16-20(14-8-5-6-9-15(14)21-16)17(22)12-13-19(24)26-4-2/h5-6,8-9,21H,3-4,7,10-13H2,1-2H3
InChIKeyGPCIWPPFLDRQJJ-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.58
Rot. Bonds10

About ethyl 4-[2-(4-ethoxy-4-oxobutyl)-1H-indol-3-yl]-4-oxobutanoate

ethyl 4-[2-(4-ethoxy-4-oxobutyl)-1H-indol-3-yl]-4-oxobutanoate (PubChem CID 67786587) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is ethyl 4-[2-(4-ethoxy-4-oxobutyl)-1H-indol-3-yl]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-(4-ethoxy-4-oxobutyl)-1H-indol-3-yl]-4-oxobutanoate
PubChem CID67786587
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Nameethyl 4-[2-(4-ethoxy-4-oxobutyl)-1H-indol-3-yl]-4-oxobutanoate
SMILESCCOC(=O)CCCc1[nH]c2ccccc2c1C(=O)CCC(=O)OCC
InChIInChI=1S/C20H25NO5/c1-3-25-18(23)11-7-10-16-20(14-8-5-6-9-15(14)21-16)17(22)12-13-19(24)26-4-2/h5-6,8-9,21H,3-4,7,10-13H2,1-2H3
InChIKeyGPCIWPPFLDRQJJ-UHFFFAOYSA-N
XLogP3.58
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[2-(4-ethoxy-4-oxobutyl)-1H-indol-3-yl]-4-oxobutanoate with MolForge

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Related Compounds

benzyl 2-(4-ethoxy-4-oxobutyl)-1H-indole-3-carboxylate
CID 67787148
ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
ethyl 4-(1H-indol-3-yl)-4-oxobutanoate
CID 22400544
ethyl 2-(3-ethyl-1H-indol-2-yl)acetate
CID 15424486
1-(2-butyl-1H-indol-3-yl)-2,2,2-trifluoroethanone
CID 67690251
ethyl 4-oxo-4-(2-phenylnaphthalen-1-yl)butanoate
CID 71614454
4-[3-[5-[4-(2-methylpropyl)phenyl]pentanoyl]-1H-indol-2-yl]butanoic acid
CID 67787231
ethyl 3-(2-nitro-1H-indol-3-yl)propanoate
CID 140973009
ethyl 10-(1H-indol-3-yl)-7-oxodecanoate
CID 58248748
1-(2-methyl-1H-indol-3-yl)pentan-1-one
CID 4682217
2-(2-aminoethyl)-1H-indole-3-carboxylic acid
CID 105456001
ethyl 2-amino-1H-indole-3-carboxylate
CID 1476606

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-ethoxy-4-oxobutyl)-1H-indol-3-yl]-4-oxobutanoate?
The IUPAC name of ethyl 4-[2-(4-ethoxy-4-oxobutyl)-1H-indol-3-yl]-4-oxobutanoate (CID 67786587) is ethyl 4-[2-(4-ethoxy-4-oxobutyl)-1H-indol-3-yl]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-(4-ethoxy-4-oxobutyl)-1H-indol-3-yl]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[2-(4-ethoxy-4-oxobutyl)-1H-indol-3-yl]-4-oxobutanoate is CCOC(=O)CCCc1[nH]c2ccccc2c1C(=O)CCC(=O)OCC.
What is the InChIKey of ethyl 4-[2-(4-ethoxy-4-oxobutyl)-1H-indol-3-yl]-4-oxobutanoate?
The InChIKey is GPCIWPPFLDRQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-3-25-18(23)11-7-10-16-20(14-8-5-6-9-15(14)21-16)17(22)12-13-19(24)26-4-2/h5-6,8-9,21H,3-4,7,10-13H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-ethoxy-4-oxobutyl)-1H-indol-3-yl]-4-oxobutanoate?
ethyl 4-[2-(4-ethoxy-4-oxobutyl)-1H-indol-3-yl]-4-oxobutanoate has a molecular weight of 359.42 g/mol, XLogP of 3.58, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-ethoxy-4-oxobutyl)-1H-indol-3-yl]-4-oxobutanoate is sourced from PubChem (CID 67786587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).