[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate

C18H17BrFNO3 — CID 9388018

IUPAC[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(Br)cc2F)c(C)n1C1CC1
InChIInChI=1S/C18H17BrFNO3/c1-10-7-15(11(2)21(10)13-4-5-13)17(22)9-24-18(23)14-6-3-12(19)8-16(14)20/h3,6-8,13H,4-5,9H2,1-2H3
InChIKeyRNTCVUUKMNADET-UHFFFAOYSA-N
MW394.24 g/mol
LogP4.38
Rot. Bonds5

About [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate

[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate (PubChem CID 9388018) has the molecular formula C18H17BrFNO3 and a molecular weight of 394.24 g/mol. Its IUPAC name is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate
PubChem CID9388018
Molecular FormulaC18H17BrFNO3
Molecular Weight394.24 g/mol
Exact Mass393.04
IUPAC Name[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate
SMILESCc1cc(C(=O)COC(=O)c2ccc(Br)cc2F)c(C)n1C1CC1
InChIInChI=1S/C18H17BrFNO3/c1-10-7-15(11(2)21(10)13-4-5-13)17(22)9-24-18(23)14-6-3-12(19)8-16(14)20/h3,6-8,13H,4-5,9H2,1-2H3
InChIKeyRNTCVUUKMNADET-UHFFFAOYSA-N
XLogP4.38
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.24
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672481
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388023
[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672678
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-bromophenyl)acetate
CID 8763999
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-chlorobenzoate
CID 2624452
[2-(4-fluorophenyl)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672438
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 5-methylfuran-2-carboxylate
CID 42979588
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2536258
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765561
[2-(2-methoxyphenyl)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672578
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549208
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-acetamidobenzoate
CID 7957911

Frequently Asked Questions

What is the IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The IUPAC name of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate (CID 9388018) is [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate.
What is the SMILES notation for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The canonical SMILES for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate is Cc1cc(C(=O)COC(=O)c2ccc(Br)cc2F)c(C)n1C1CC1.
What is the InChIKey of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
The InChIKey is RNTCVUUKMNADET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO3/c1-10-7-15(11(2)21(10)13-4-5-13)17(22)9-24-18(23)14-6-3-12(19)8-16(14)20/h3,6-8,13H,4-5,9H2,1-2H3.
What are the key properties of [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate?
[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate has a molecular weight of 394.24 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 9388018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).