[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate

C23H24N2O7 — CID 2999167

IUPAC[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2cc(C)n(C)c2C)cc(NC(=O)c2ccco2)c1OC
InChIInChI=1S/C23H24N2O7/c1-13-9-16(14(2)25(13)3)18(26)12-32-23(28)15-10-17(21(30-5)20(11-15)29-4)24-22(27)19-7-6-8-31-19/h6-11H,12H2,1-5H3,(H,24,27)
InChIKeyQTONADJRKVNJPT-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.54
Rot. Bonds8

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate (PubChem CID 2999167) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
PubChem CID2999167
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)c2cc(C)n(C)c2C)cc(NC(=O)c2ccco2)c1OC
InChIInChI=1S/C23H24N2O7/c1-13-9-16(14(2)25(13)3)18(26)12-32-23(28)15-10-17(21(30-5)20(11-15)29-4)24-22(27)19-7-6-8-31-19/h6-11H,12H2,1-5H3,(H,24,27)
InChIKeyQTONADJRKVNJPT-UHFFFAOYSA-N
XLogP3.54
TPSA109.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[1-(4-Methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethoxy-5-(thiophene-2-carbonylamino)benzoate
CID 2108710
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 2128817
[2-[1-(Furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]acetate
CID 2470035
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2482476
[2-(Methylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2562361
[2-(Cyclopentylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2999423
[2-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl] 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 3578173
2-Oxopropyl 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2569500
[2-(1,3-Benzodioxol-5-ylmethylamino)-2-oxoethyl] 4-propan-2-ylfuro[3,2-b]pyrrole-5-carboxylate
CID 648085
4-Methyl-4H-furo[3,2-b]pyrrole-5-carboxylic acid 1-[(benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-2-methyl-propyl ester
CID 655257
[2-(Benzylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2098390
[2-(Dimethylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2105065

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate (CID 2999167) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate is COc1cc(C(=O)OCC(=O)c2cc(C)n(C)c2C)cc(NC(=O)c2ccco2)c1OC.
What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The InChIKey is QTONADJRKVNJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-13-9-16(14(2)25(13)3)18(26)12-32-23(28)15-10-17(21(30-5)20(11-15)29-4)24-22(27)19-7-6-8-31-19/h6-11H,12H2,1-5H3,(H,24,27).
What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate has a molecular weight of 440.45 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 3-(furan-2-carbonylamino)-4,5-dimethoxybenzoate is sourced from PubChem (CID 2999167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).