ethyl 2-[2-bromo-5-[(3-chloro-4-fluorophenyl)carbamoyl]-1,4-dimethylpyrrol-3-yl]-2-oxoacetate

C17H15BrClFN2O4 — CID 154685483

IUPACethyl 2-[2-bromo-5-[(3-chloro-4-fluorophenyl)carbamoyl]-1,4-dimethylpyrrol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(Cl)c2)n(C)c1Br
InChIInChI=1S/C17H15BrClFN2O4/c1-4-26-17(25)14(23)12-8(2)13(22(3)15(12)18)16(24)21-9-5-6-11(20)10(19)7-9/h5-7H,4H2,1-3H3,(H,21,24)
InChIKeyMBJWOWKWIMCMBN-UHFFFAOYSA-N
MW445.67 g/mol
LogP3.89
Rot. Bonds5

About ethyl 2-[2-bromo-5-[(3-chloro-4-fluorophenyl)carbamoyl]-1,4-dimethylpyrrol-3-yl]-2-oxoacetate

ethyl 2-[2-bromo-5-[(3-chloro-4-fluorophenyl)carbamoyl]-1,4-dimethylpyrrol-3-yl]-2-oxoacetate (PubChem CID 154685483) has the molecular formula C17H15BrClFN2O4 and a molecular weight of 445.67 g/mol. Its IUPAC name is ethyl 2-[2-bromo-5-[(3-chloro-4-fluorophenyl)carbamoyl]-1,4-dimethylpyrrol-3-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2-bromo-5-[(3-chloro-4-fluorophenyl)carbamoyl]-1,4-dimethylpyrrol-3-yl]-2-oxoacetate
PubChem CID154685483
Molecular FormulaC17H15BrClFN2O4
Molecular Weight445.67 g/mol
Exact Mass443.99
IUPAC Nameethyl 2-[2-bromo-5-[(3-chloro-4-fluorophenyl)carbamoyl]-1,4-dimethylpyrrol-3-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(Cl)c2)n(C)c1Br
InChIInChI=1S/C17H15BrClFN2O4/c1-4-26-17(25)14(23)12-8(2)13(22(3)15(12)18)16(24)21-9-5-6-11(20)10(19)7-9/h5-7H,4H2,1-3H3,(H,21,24)
InChIKeyMBJWOWKWIMCMBN-UHFFFAOYSA-N
XLogP3.89
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.67
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(3-chloro-4-fluoroanilino)carbamate
CID 12787058
ethyl 4-bromo-5-[(4-fluoro-3-methylphenyl)carbamoyl]-1,2-dimethylpyrrole-3-carboxylate
CID 156847739
N-(3-chloro-4-fluorophenyl)-1,2,4-trimethyl-5-[2-oxo-2-(1,1,3-trifluoropropan-2-ylamino)acetyl]pyrrole-3-carboxamide
CID 175344297
N-(3-chloro-4-fluorophenyl)-3,4-diethoxybenzamide
CID 3371739
ethyl 3-[(3-chloro-4-fluorophenyl)carbamoyl]pyrazine-2-carboxylate
CID 23633120
ethyl 2-[2-chloro-1-[(4-fluoro-3-methylphenyl)carbamoyl]-6,7-dihydro-5H-pyrrolizin-3-yl]-2-oxoacetate
CID 146450377
N-(3-chloro-4-fluorophenyl)-5-ethoxy-1-ethyl-3-methylindole-2-carboxamide
CID 110502258
N-(3,4-difluorophenyl)-1,3,5-trimethyl-4-(2-oxopropanoyl)pyrrole-2-carboxamide
CID 130421423
4-amino-N-(3-chloro-4-fluorophenyl)-1-ethylpyrazole-5-carboxamide
CID 65357288
ethyl (E)-3-[4-[(3-chloro-4-fluorophenyl)carbamoyl]-1,2,5-oxadiazol-3-yl]prop-2-enoate
CID 58941780
ethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate
CID 117494256
N-(3-chloro-4-fluorophenyl)-3-(3-methylpyrazol-1-yl)propanamide
CID 46339411

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-bromo-5-[(3-chloro-4-fluorophenyl)carbamoyl]-1,4-dimethylpyrrol-3-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[2-bromo-5-[(3-chloro-4-fluorophenyl)carbamoyl]-1,4-dimethylpyrrol-3-yl]-2-oxoacetate (CID 154685483) is ethyl 2-[2-bromo-5-[(3-chloro-4-fluorophenyl)carbamoyl]-1,4-dimethylpyrrol-3-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2-bromo-5-[(3-chloro-4-fluorophenyl)carbamoyl]-1,4-dimethylpyrrol-3-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2-bromo-5-[(3-chloro-4-fluorophenyl)carbamoyl]-1,4-dimethylpyrrol-3-yl]-2-oxoacetate is CCOC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(Cl)c2)n(C)c1Br.
What is the InChIKey of ethyl 2-[2-bromo-5-[(3-chloro-4-fluorophenyl)carbamoyl]-1,4-dimethylpyrrol-3-yl]-2-oxoacetate?
The InChIKey is MBJWOWKWIMCMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClFN2O4/c1-4-26-17(25)14(23)12-8(2)13(22(3)15(12)18)16(24)21-9-5-6-11(20)10(19)7-9/h5-7H,4H2,1-3H3,(H,21,24).
What are the key properties of ethyl 2-[2-bromo-5-[(3-chloro-4-fluorophenyl)carbamoyl]-1,4-dimethylpyrrol-3-yl]-2-oxoacetate?
ethyl 2-[2-bromo-5-[(3-chloro-4-fluorophenyl)carbamoyl]-1,4-dimethylpyrrol-3-yl]-2-oxoacetate has a molecular weight of 445.67 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-bromo-5-[(3-chloro-4-fluorophenyl)carbamoyl]-1,4-dimethylpyrrol-3-yl]-2-oxoacetate is sourced from PubChem (CID 154685483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).