ethyl 5-[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H26N2O5 — CID 2423221

IUPACethyl 5-[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCCc2c[nH]c3ccccc23)c1C
InChIInChI=1S/C23H26N2O5/c1-4-29-23(28)21-14(2)22(25-15(21)3)19(26)13-30-20(27)11-7-8-16-12-24-18-10-6-5-9-17(16)18/h5-6,9-10,12,24-25H,4,7-8,11,13H2,1-3H3
InChIKeyVWUCEHJPXQDXLA-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.04
Rot. Bonds9

About ethyl 5-[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2423221) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is ethyl 5-[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2423221
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC Nameethyl 5-[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCCc2c[nH]c3ccccc23)c1C
InChIInChI=1S/C23H26N2O5/c1-4-29-23(28)21-14(2)22(25-15(21)3)19(26)13-30-20(27)11-7-8-16-12-24-18-10-6-5-9-17(16)18/h5-6,9-10,12,24-25H,4,7-8,11,13H2,1-3H3
InChIKeyVWUCEHJPXQDXLA-UHFFFAOYSA-N
XLogP4.04
TPSA101.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 5-[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 4-(1H-indol-3-yl)butanoate;hydrochloride
CID 67834075
ethyl 10-(1H-indol-3-yl)-7-oxodecanoate
CID 58248748
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7697476
ethyl 2-[[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]amino]benzoate
CID 7662484
[2-(7-ethyl-1H-indol-3-yl)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7659172
[2-oxo-2-(propylamino)ethyl] 4-(1H-indol-3-yl)butanoate
CID 4024790
ethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5158622
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2495066
ethyl 5-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3652040
ethyl 2,4-dimethyl-5-[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 55444330
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 7659140

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 2423221) is ethyl 5-[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCCc2c[nH]c3ccccc23)c1C.
What is the InChIKey of ethyl 5-[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is VWUCEHJPXQDXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-4-29-23(28)21-14(2)22(25-15(21)3)19(26)13-30-20(27)11-7-8-16-12-24-18-10-6-5-9-17(16)18/h5-6,9-10,12,24-25H,4,7-8,11,13H2,1-3H3.
What are the key properties of ethyl 5-[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2423221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).