ethyl (2R)-2-(4-bromobut-2-enyl)-3-oxo-1H-indene-2-carboxylate

C16H17BrO3 — CID 6713288

IUPACethyl (2R)-2-(4-bromobut-2-enyl)-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)[C@]1(CC=CCBr)Cc2ccccc2C1=O
InChIInChI=1S/C16H17BrO3/c1-2-20-15(19)16(9-5-6-10-17)11-12-7-3-4-8-13(12)14(16)18/h3-8H,2,9-11H2,1H3/t16-/m1/s1
InChIKeyFGOOWFDSMKOWAQ-MRXNPFEDSA-N
MW337.21 g/mol
LogP3.32
Rot. Bonds5

About ethyl (2R)-2-(4-bromobut-2-enyl)-3-oxo-1H-indene-2-carboxylate

ethyl (2R)-2-(4-bromobut-2-enyl)-3-oxo-1H-indene-2-carboxylate (PubChem CID 6713288) has the molecular formula C16H17BrO3 and a molecular weight of 337.21 g/mol. Its IUPAC name is ethyl (2R)-2-(4-bromobut-2-enyl)-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-2-(4-bromobut-2-enyl)-3-oxo-1H-indene-2-carboxylate
PubChem CID6713288
Molecular FormulaC16H17BrO3
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Nameethyl (2R)-2-(4-bromobut-2-enyl)-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)[C@]1(CC=CCBr)Cc2ccccc2C1=O
InChIInChI=1S/C16H17BrO3/c1-2-20-15(19)16(9-5-6-10-17)11-12-7-3-4-8-13(12)14(16)18/h3-8H,2,9-11H2,1H3/t16-/m1/s1
InChIKeyFGOOWFDSMKOWAQ-MRXNPFEDSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-(4-bromobut-2-enyl)-3-oxo-1H-indene-2-carboxylate 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

ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate
CID 135016562
tert-butyl (2R)-2-[(E)-5-methoxy-5-oxopent-2-enyl]-3-oxo-1H-indene-2-carboxylate
CID 102078612
ethyl 2-benzyl-1-oxo-3,4-dihydronaphthalene-2-carboxylate
CID 12858249
ethyl 4-oxo-3-prop-2-enyl-1H-isothiochromene-3-carboxylate
CID 102421373
tert-butyl (2R)-2-[(E)-4-(benzenesulfonyl)but-2-enyl]-3-oxo-1H-indene-2-carboxylate
CID 16658429
ethyl 5-oxo-6-prop-2-enyl-7H-cyclopenta[b]pyridine-6-carboxylate
CID 146276960
ethyl 2-(3-ethoxy-3-oxoprop-1-ynyl)-3-oxo-1H-indene-2-carboxylate
CID 134953328
methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate
CID 134850202
2,2-diethoxy-3H-inden-1-one
CID 11557601
diethyl (4Z)-4-benzylidene-1,3-dihydronaphthalene-2,2-dicarboxylate
CID 14713456
triethyl 5-oxo-2,3-dihydro-1H-2-benzazepine-3,4,4-tricarboxylate
CID 135020667
tert-butyl 3-oxo-2-(3-oxobutyl)-1H-indene-2-carboxylate
CID 69428584

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(4-bromobut-2-enyl)-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of ethyl (2R)-2-(4-bromobut-2-enyl)-3-oxo-1H-indene-2-carboxylate (CID 6713288) is ethyl (2R)-2-(4-bromobut-2-enyl)-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl (2R)-2-(4-bromobut-2-enyl)-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for ethyl (2R)-2-(4-bromobut-2-enyl)-3-oxo-1H-indene-2-carboxylate is CCOC(=O)[C@]1(CC=CCBr)Cc2ccccc2C1=O.
What is the InChIKey of ethyl (2R)-2-(4-bromobut-2-enyl)-3-oxo-1H-indene-2-carboxylate?
The InChIKey is FGOOWFDSMKOWAQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H17BrO3/c1-2-20-15(19)16(9-5-6-10-17)11-12-7-3-4-8-13(12)14(16)18/h3-8H,2,9-11H2,1H3/t16-/m1/s1.
What are the key properties of ethyl (2R)-2-(4-bromobut-2-enyl)-3-oxo-1H-indene-2-carboxylate?
ethyl (2R)-2-(4-bromobut-2-enyl)-3-oxo-1H-indene-2-carboxylate has a molecular weight of 337.21 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(4-bromobut-2-enyl)-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 6713288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).