ethyl 5-[[benzyl-(5-bromofuran-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H23BrN2O4 — CID 20931546

IUPACethyl 5-[[benzyl-(5-bromofuran-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CN(Cc2ccccc2)C(=O)c2ccc(Br)o2)c1C
InChIInChI=1S/C22H23BrN2O4/c1-4-28-22(27)20-14(2)17(24-15(20)3)13-25(12-16-8-6-5-7-9-16)21(26)18-10-11-19(23)29-18/h5-11,24H,4,12-13H2,1-3H3
InChIKeyPFKZLQXQWWWOIT-UHFFFAOYSA-N
MW459.34 g/mol
LogP5.01
Rot. Bonds7

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

ethyl 5-[[benzyl-(5-bromofuran-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 20931546) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is ethyl 5-[[benzyl-(5-bromofuran-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[benzyl-(5-bromofuran-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID20931546
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Nameethyl 5-[[benzyl-(5-bromofuran-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CN(Cc2ccccc2)C(=O)c2ccc(Br)o2)c1C
InChIInChI=1S/C22H23BrN2O4/c1-4-28-22(27)20-14(2)17(24-15(20)3)13-25(12-16-8-6-5-7-9-16)21(26)18-10-11-19(23)29-18/h5-11,24H,4,12-13H2,1-3H3
InChIKeyPFKZLQXQWWWOIT-UHFFFAOYSA-N
XLogP5.01
TPSA75.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.34
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-dibenzyl-5-bromofuran-2-carboxamide
CID 1042531
ethyl 5-[[benzyl-[(3-bromophenyl)carbamoyl]amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46295352
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
ethyl 5-[[1,3-benzodioxol-5-ylmethyl(furan-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931618
ethyl 5-[[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931601
ethyl 4-[benzyl(ethyl)carbamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3516221
ethyl 5-[[1,3-benzodioxol-5-ylmethyl-(4-methylbenzoyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 20931620
ethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53214097
N-(3-aminopropyl)-N-benzyl-5-bromofuran-2-carboxamide
CID 107365854
ethyl 5-[[benzenesulfonyl(1,3-benzodioxol-5-ylmethyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46295411
[1-(dibenzylamino)-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 16522527

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[benzyl-(5-bromofuran-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[benzyl-(5-bromofuran-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 20931546) is ethyl 5-[[benzyl-(5-bromofuran-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[benzyl-(5-bromofuran-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[benzyl-(5-bromofuran-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(CN(Cc2ccccc2)C(=O)c2ccc(Br)o2)c1C.
What is the InChIKey of ethyl 5-[[benzyl-(5-bromofuran-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is PFKZLQXQWWWOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-4-28-22(27)20-14(2)17(24-15(20)3)13-25(12-16-8-6-5-7-9-16)21(26)18-10-11-19(23)29-18/h5-11,24H,4,12-13H2,1-3H3.
What are the key properties of ethyl 5-[[benzyl-(5-bromofuran-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[benzyl-(5-bromofuran-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 459.34 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[benzyl-(5-bromofuran-2-carbonyl)amino]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20931546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).