methyl 3-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-4-methylbenzoate

C21H22N2O4 — CID 30994661

IUPACmethyl 3-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2cc(C)n(Cc3ccco3)c2C)c1
InChIInChI=1S/C21H22N2O4/c1-13-7-8-16(21(25)26-4)11-19(13)22-20(24)18-10-14(2)23(15(18)3)12-17-6-5-9-27-17/h5-11H,12H2,1-4H3,(H,22,24)
InChIKeyYEVMUQYJARUBLM-UHFFFAOYSA-N
MW366.42 g/mol
LogP4.09
Rot. Bonds5

About methyl 3-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-4-methylbenzoate

methyl 3-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-4-methylbenzoate (PubChem CID 30994661) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 3-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-4-methylbenzoate
PubChem CID30994661
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl 3-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)c2cc(C)n(Cc3ccco3)c2C)c1
InChIInChI=1S/C21H22N2O4/c1-13-7-8-16(21(25)26-4)11-19(13)22-20(24)18-10-14(2)23(15(18)3)12-17-6-5-9-27-17/h5-11H,12H2,1-4H3,(H,22,24)
InChIKeyYEVMUQYJARUBLM-UHFFFAOYSA-N
XLogP4.09
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-4-methylbenzoate with MolForge

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Related Compounds

N-(4-chloro-2-methoxy-5-methylphenyl)-1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxamide
CID 30994481
N-(4-acetamidophenyl)-1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxamide
CID 30683396
N'-(4-ethylbenzoyl)-1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbohydrazide
CID 134049178
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386743
1-(furan-2-ylmethyl)-2,5-dimethyl-N-[4-methyl-3-(methylsulfamoyl)phenyl]pyrrole-3-carboxamide
CID 32967693
1-(furan-2-ylmethyl)-2,5-dimethyl-N-(1-methylpyrazol-3-yl)pyrrole-3-carboxamide
CID 47011823
methyl 2-[[2-[4-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]phenyl]acetyl]amino]acetate
CID 60555964
1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7129212
[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-acetamidobenzoate
CID 7654151
methyl 3-[(2-bromofuran-3-carbonyl)amino]-4-methylbenzoate
CID 106852729
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 7448659
(5-methoxycarbonylfuran-2-yl)methyl 1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carboxylate
CID 8732098

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-4-methylbenzoate (CID 30994661) is methyl 3-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)c2cc(C)n(Cc3ccco3)c2C)c1.
What is the InChIKey of methyl 3-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-4-methylbenzoate?
The InChIKey is YEVMUQYJARUBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-7-8-16(21(25)26-4)11-19(13)22-20(24)18-10-14(2)23(15(18)3)12-17-6-5-9-27-17/h5-11H,12H2,1-4H3,(H,22,24).
What are the key properties of methyl 3-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-4-methylbenzoate?
methyl 3-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-4-methylbenzoate has a molecular weight of 366.42 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-4-methylbenzoate is sourced from PubChem (CID 30994661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).