methyl 5-[[1-(4-bromophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

C20H23BrN2O5 — CID 55439808

IUPACmethyl 5-[[1-(4-bromophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)NC(CC(=O)OC)c2ccc(Br)cc2)c(C)c1C(=O)OC
InChIInChI=1S/C20H23BrN2O5/c1-5-14-17(20(26)28-4)11(2)18(22-14)19(25)23-15(10-16(24)27-3)12-6-8-13(21)9-7-12/h6-9,15,22H,5,10H2,1-4H3,(H,23,25)
InChIKeyUHJUKRQSZRTLAK-UHFFFAOYSA-N
MW451.32 g/mol
LogP3.47
Rot. Bonds7

About methyl 5-[[1-(4-bromophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-[[1-(4-bromophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 55439808) has the molecular formula C20H23BrN2O5 and a molecular weight of 451.32 g/mol. Its IUPAC name is methyl 5-[[1-(4-bromophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(4-bromophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID55439808
Molecular FormulaC20H23BrN2O5
Molecular Weight451.32 g/mol
Exact Mass450.08
IUPAC Namemethyl 5-[[1-(4-bromophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)NC(CC(=O)OC)c2ccc(Br)cc2)c(C)c1C(=O)OC
InChIInChI=1S/C20H23BrN2O5/c1-5-14-17(20(26)28-4)11(2)18(22-14)19(25)23-15(10-16(24)27-3)12-6-8-13(21)9-7-12/h6-9,15,22H,5,10H2,1-4H3,(H,23,25)
InChIKeyUHJUKRQSZRTLAK-UHFFFAOYSA-N
XLogP3.47
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[1-(4-bromophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[(1-amino-1-oxopropan-2-yl)carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 134045726
methyl (3S)-3-(4-bromophenyl)-3-[[2-(methylamino)acetyl]amino]propanoate
CID 124687173
methyl 5-[1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)ethylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 55862478
methyl 5-(1-cyclopropylethylcarbamoyl)-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
CID 47123942
methyl 3-(4-bromophenyl)-3-[(1-oxidopyridin-1-ium-4-carbonyl)amino]propanoate
CID 51284399
methyl 3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate
CID 55821974
5-ethyl-4-methoxycarbonyl-3-methyl-1H-pyrrole-2-carboxylic acid
CID 2446824
methyl 3-(4-bromophenyl)-3-[(5-chlorofuran-2-carbonyl)amino]propanoate
CID 51314456
methyl 3-(4-bromophenyl)-3-[[2-(4-ethylphenoxy)acetyl]amino]propanoate
CID 55440032
methyl 3-(4-bromophenyl)-3-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]propanoate
CID 55439744
methyl 3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3-(4-methylphenyl)propanoate
CID 55440281
methyl 3-(4-bromophenyl)-3-(naphthalene-2-carbonylamino)propanoate
CID 134015803

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(4-bromophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[[1-(4-bromophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (CID 55439808) is methyl 5-[[1-(4-bromophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[[1-(4-bromophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[[1-(4-bromophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is CCc1[nH]c(C(=O)NC(CC(=O)OC)c2ccc(Br)cc2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-[[1-(4-bromophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is UHJUKRQSZRTLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O5/c1-5-14-17(20(26)28-4)11(2)18(22-14)19(25)23-15(10-16(24)27-3)12-6-8-13(21)9-7-12/h6-9,15,22H,5,10H2,1-4H3,(H,23,25).
What are the key properties of methyl 5-[[1-(4-bromophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-[[1-(4-bromophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 451.32 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(4-bromophenyl)-3-methoxy-3-oxopropyl]carbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55439808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).