ethyl 5-[[1,3-benzodioxol-5-ylmethyl(furan-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H24N2O6 — CID 20931618

IUPACethyl 5-[[1,3-benzodioxol-5-ylmethyl(furan-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CN(Cc2ccc3c(c2)OCO3)C(=O)c2ccco2)c1C
InChIInChI=1S/C23H24N2O6/c1-4-28-23(27)21-14(2)17(24-15(21)3)12-25(22(26)19-6-5-9-29-19)11-16-7-8-18-20(10-16)31-13-30-18/h5-10,24H,4,11-13H2,1-3H3
InChIKeyCOZQIIXYULEJKD-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.97
Rot. Bonds7

About ethyl 5-[[1,3-benzodioxol-5-ylmethyl(furan-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[[1,3-benzodioxol-5-ylmethyl(furan-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 20931618) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is ethyl 5-[[1,3-benzodioxol-5-ylmethyl(furan-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[1,3-benzodioxol-5-ylmethyl(furan-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID20931618
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Nameethyl 5-[[1,3-benzodioxol-5-ylmethyl(furan-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CN(Cc2ccc3c(c2)OCO3)C(=O)c2ccco2)c1C
InChIInChI=1S/C23H24N2O6/c1-4-28-23(27)21-14(2)17(24-15(21)3)12-25(22(26)19-6-5-9-29-19)11-16-7-8-18-20(10-16)31-13-30-18/h5-10,24H,4,11-13H2,1-3H3
InChIKeyCOZQIIXYULEJKD-UHFFFAOYSA-N
XLogP3.97
TPSA94.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[[1,3-benzodioxol-5-ylmethyl(furan-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[[1,3-benzodioxol-5-ylmethyl-(4-methylbenzoyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931620
ethyl 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 176515569
ethyl 5-[[benzenesulfonyl(1,3-benzodioxol-5-ylmethyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46295411
ethyl 5-[[benzyl-(5-bromofuran-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931546
ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-ethoxybenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091701
ethyl 5-[[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931601
ethyl 5-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42998632
ethyl 5-[[benzyl(cyclohexanecarbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931553
ethyl 2,4-dimethyl-5-[[methylcarbamoyl-[(4-methylphenyl)methyl]amino]methyl]-1H-pyrrole-3-carboxylate
CID 46295338
N-[2-[1,3-benzodioxol-5-ylmethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-butylfuran-2-carboxamide
CID 4046332
ethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50787395
ethyl 4-[2-[furan-2-carbonyl(furan-2-ylmethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42821194

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[1,3-benzodioxol-5-ylmethyl(furan-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[1,3-benzodioxol-5-ylmethyl(furan-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 20931618) is ethyl 5-[[1,3-benzodioxol-5-ylmethyl(furan-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[1,3-benzodioxol-5-ylmethyl(furan-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[1,3-benzodioxol-5-ylmethyl(furan-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(CN(Cc2ccc3c(c2)OCO3)C(=O)c2ccco2)c1C.
What is the InChIKey of ethyl 5-[[1,3-benzodioxol-5-ylmethyl(furan-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is COZQIIXYULEJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-4-28-23(27)21-14(2)17(24-15(21)3)12-25(22(26)19-6-5-9-29-19)11-16-7-8-18-20(10-16)31-13-30-18/h5-10,24H,4,11-13H2,1-3H3.
What are the key properties of ethyl 5-[[1,3-benzodioxol-5-ylmethyl(furan-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[1,3-benzodioxol-5-ylmethyl(furan-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 424.45 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1,3-benzodioxol-5-ylmethyl(furan-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20931618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).