2-methoxyethyl 5-[(5-bromo-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H21BrN2O5 — CID 55906428

IUPAC2-methoxyethyl 5-[(5-bromo-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)Nc2cc(Br)ccc2OC)c1C
InChIInChI=1S/C18H21BrN2O5/c1-10-15(18(23)26-8-7-24-3)11(2)20-16(10)17(22)21-13-9-12(19)5-6-14(13)25-4/h5-6,9,20H,7-8H2,1-4H3,(H,21,22)
InChIKeyNNFGRUVFPBSVKW-UHFFFAOYSA-N
MW425.28 g/mol
LogP3.46
Rot. Bonds7

About 2-methoxyethyl 5-[(5-bromo-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

2-methoxyethyl 5-[(5-bromo-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 55906428) has the molecular formula C18H21BrN2O5 and a molecular weight of 425.28 g/mol. Its IUPAC name is 2-methoxyethyl 5-[(5-bromo-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 5-[(5-bromo-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID55906428
Molecular FormulaC18H21BrN2O5
Molecular Weight425.28 g/mol
Exact Mass424.06
IUPAC Name2-methoxyethyl 5-[(5-bromo-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCOC(=O)c1c(C)[nH]c(C(=O)Nc2cc(Br)ccc2OC)c1C
InChIInChI=1S/C18H21BrN2O5/c1-10-15(18(23)26-8-7-24-3)11(2)20-16(10)17(22)21-13-9-12(19)5-6-14(13)25-4/h5-6,9,20H,7-8H2,1-4H3,(H,21,22)
InChIKeyNNFGRUVFPBSVKW-UHFFFAOYSA-N
XLogP3.46
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 5-[(5-acetamido-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 36554284
2-methoxyethyl 5-[(2-butoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55905372
2-methoxyethyl 5-[[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55760995
2-methoxyethyl 5-[(3-chloro-4-methylphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46487863
methyl 5-[(4-benzamido-2,5-dimethoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 36553426
2-methoxyethyl 5-[[5-chloro-2-(propylcarbamoyl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55896504
methyl 5-[(3,4-dimethoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25392367
2-methoxyethyl 2,4-dimethyl-5-[(4-phenoxyphenyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 46488018
2-O-ethyl 4-O-[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601280
4-acetyl-N-[5-(dimethylcarbamoyl)-2-methoxyphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 55893838
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
2-O-(4-chloro-2-methylphenyl) 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 55755697

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 5-[(5-bromo-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 5-[(5-bromo-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 55906428) is 2-methoxyethyl 5-[(5-bromo-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 5-[(5-bromo-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 5-[(5-bromo-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COCCOC(=O)c1c(C)[nH]c(C(=O)Nc2cc(Br)ccc2OC)c1C.
What is the InChIKey of 2-methoxyethyl 5-[(5-bromo-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is NNFGRUVFPBSVKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O5/c1-10-15(18(23)26-8-7-24-3)11(2)20-16(10)17(22)21-13-9-12(19)5-6-14(13)25-4/h5-6,9,20H,7-8H2,1-4H3,(H,21,22).
What are the key properties of 2-methoxyethyl 5-[(5-bromo-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
2-methoxyethyl 5-[(5-bromo-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 425.28 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 5-[(5-bromo-2-methoxyphenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55906428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).