[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate

C21H23NO5 — CID 4655792

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccc3c(c2)CCC3)c1C
InChIInChI=1S/C21H23NO5/c1-12-20(14(3)23)13(2)22-21(12)18(24)10-27-19(25)11-26-17-8-7-15-5-4-6-16(15)9-17/h7-9,22H,4-6,10-11H2,1-3H3
InChIKeyURWIEMDWPHOGQT-UHFFFAOYSA-N
MW369.42 g/mol
LogP3.13
Rot. Bonds7

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate (PubChem CID 4655792) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
PubChem CID4655792
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccc3c(c2)CCC3)c1C
InChIInChI=1S/C21H23NO5/c1-12-20(14(3)23)13(2)22-21(12)18(24)10-27-19(25)11-26-17-8-7-15-5-4-6-16(15)9-17/h7-9,22H,4-6,10-11H2,1-3H3
InChIKeyURWIEMDWPHOGQT-UHFFFAOYSA-N
XLogP3.13
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7814141
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 2593200
[2-(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 7704559
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 29180013
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(4-fluorophenoxy)ethanone
CID 9415675
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 7842062
ethyl 2,4-dimethyl-5-[2-(2-naphthalen-2-yloxyacetyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 4008038
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 3343545
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2-phenylphenoxy)acetate
CID 8919456
methyl 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 43082820
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-ethoxybenzoate
CID 2699760
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] naphthalene-2-carboxylate
CID 2626814

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate (CID 4655792) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)COc2ccc3c(c2)CCC3)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
The InChIKey is URWIEMDWPHOGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-12-20(14(3)23)13(2)22-21(12)18(24)10-27-19(25)11-26-17-8-7-15-5-4-6-16(15)9-17/h7-9,22H,4-6,10-11H2,1-3H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate has a molecular weight of 369.42 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate is sourced from PubChem (CID 4655792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).