ethyl 5-[3-(2-bromoanilino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C18H21BrN2O3 — CID 53090557

IUPACethyl 5-[3-(2-bromoanilino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CCC(=O)Nc2ccccc2Br)c1C
InChIInChI=1S/C18H21BrN2O3/c1-4-24-18(23)17-11(2)14(20-12(17)3)9-10-16(22)21-15-8-6-5-7-13(15)19/h5-8,20H,4,9-10H2,1-3H3,(H,21,22)
InChIKeyHYCLMBCJQYBCDQ-UHFFFAOYSA-N
MW393.28 g/mol
LogP4.14
Rot. Bonds6

About ethyl 5-[3-(2-bromoanilino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[3-(2-bromoanilino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 53090557) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is ethyl 5-[3-(2-bromoanilino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(2-bromoanilino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID53090557
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Nameethyl 5-[3-(2-bromoanilino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CCC(=O)Nc2ccccc2Br)c1C
InChIInChI=1S/C18H21BrN2O3/c1-4-24-18(23)17-11(2)14(20-12(17)3)9-10-16(22)21-15-8-6-5-7-13(15)19/h5-8,20H,4,9-10H2,1-3H3,(H,21,22)
InChIKeyHYCLMBCJQYBCDQ-UHFFFAOYSA-N
XLogP4.14
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,4-dimethyl-5-[3-(4-methylanilino)-3-oxopropyl]-1H-pyrrole-3-carboxylate
CID 53090607
ethyl 5-[3-(butylamino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53090612
ethyl 2,4-dimethyl-5-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxylate
CID 53008695
ethyl 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170887754
ethyl 4-[[3-(2-bromoanilino)-3-oxopropyl]amino]benzoate
CID 109042098
N-(2-bromophenyl)butanamide
CID 732405
ethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53214097
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
4-O-ethyl 2-O-[2-(2-methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2483229
2-O-ethyl 4-O-[2-(naphthalen-1-ylamino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198711
ethyl 5-[(E)-[(2-methoxyphenyl)carbamothioylhydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135574186
2-O-ethyl 4-O-[2-(2-nitroanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7198820

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(2-bromoanilino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[3-(2-bromoanilino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 53090557) is ethyl 5-[3-(2-bromoanilino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-(2-bromoanilino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-(2-bromoanilino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(CCC(=O)Nc2ccccc2Br)c1C.
What is the InChIKey of ethyl 5-[3-(2-bromoanilino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is HYCLMBCJQYBCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-4-24-18(23)17-11(2)14(20-12(17)3)9-10-16(22)21-15-8-6-5-7-13(15)19/h5-8,20H,4,9-10H2,1-3H3,(H,21,22).
What are the key properties of ethyl 5-[3-(2-bromoanilino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[3-(2-bromoanilino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 393.28 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(2-bromoanilino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 53090557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).