[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

C22H23NO4S — CID 18286411

IUPAC[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCCc1cccc2c(C(=O)COC(=O)CCC(=O)c3cc(C)sc3C)c[nH]c12
InChIInChI=1S/C22H23NO4S/c1-4-15-6-5-7-16-18(11-23-22(15)16)20(25)12-27-21(26)9-8-19(24)17-10-13(2)28-14(17)3/h5-7,10-11,23H,4,8-9,12H2,1-3H3
InChIKeyIPKRGYQHKPTBHS-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.80
Rot. Bonds8

About [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate

[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (PubChem CID 18286411) has the molecular formula C22H23NO4S and a molecular weight of 397.50 g/mol. Its IUPAC name is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
PubChem CID18286411
Molecular FormulaC22H23NO4S
Molecular Weight397.50 g/mol
Exact Mass397.13
IUPAC Name[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
SMILESCCc1cccc2c(C(=O)COC(=O)CCC(=O)c3cc(C)sc3C)c[nH]c12
InChIInChI=1S/C22H23NO4S/c1-4-15-6-5-7-16-18(11-23-22(15)16)20(25)12-27-21(26)9-8-19(24)17-10-13(2)28-14(17)3/h5-7,10-11,23H,4,8-9,12H2,1-3H3
InChIKeyIPKRGYQHKPTBHS-UHFFFAOYSA-N
XLogP4.80
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate with MolForge

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Related Compounds

(2-naphthalen-1-yl-2-oxoethyl) 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 9464807
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 7856439
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 7767738
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2128394
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 7185937
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871052
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7659172
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 7603594
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947395
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 18280151
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7765173
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671719

Frequently Asked Questions

What is the IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The IUPAC name of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate (CID 18286411) is [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate.
What is the SMILES notation for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The canonical SMILES for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is CCc1cccc2c(C(=O)COC(=O)CCC(=O)c3cc(C)sc3C)c[nH]c12.
What is the InChIKey of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
The InChIKey is IPKRGYQHKPTBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4S/c1-4-15-6-5-7-16-18(11-23-22(15)16)20(25)12-27-21(26)9-8-19(24)17-10-13(2)28-14(17)3/h5-7,10-11,23H,4,8-9,12H2,1-3H3.
What are the key properties of [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate?
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate has a molecular weight of 397.50 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate is sourced from PubChem (CID 18286411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).