methyl (6R,8S)-8-(4-bromophenyl)-5-oxo-7,8-dihydro-6H-indolizine-6-carboxylate

C16H14BrNO3 — CID 132536563

IUPACmethyl (6R,8S)-8-(4-bromophenyl)-5-oxo-7,8-dihydro-6H-indolizine-6-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](c2ccc(Br)cc2)c2cccn2C1=O
InChIInChI=1S/C16H14BrNO3/c1-21-16(20)13-9-12(10-4-6-11(17)7-5-10)14-3-2-8-18(14)15(13)19/h2-8,12-13H,9H2,1H3/t12-,13+/m0/s1
InChIKeyBVAHAZBOXJYQIM-QWHCGFSZSA-N
MW348.20 g/mol
LogP3.22
Rot. Bonds2

About methyl (6R,8S)-8-(4-bromophenyl)-5-oxo-7,8-dihydro-6H-indolizine-6-carboxylate

methyl (6R,8S)-8-(4-bromophenyl)-5-oxo-7,8-dihydro-6H-indolizine-6-carboxylate (PubChem CID 132536563) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is methyl (6R,8S)-8-(4-bromophenyl)-5-oxo-7,8-dihydro-6H-indolizine-6-carboxylate.

Molecular Properties

Compound Namemethyl (6R,8S)-8-(4-bromophenyl)-5-oxo-7,8-dihydro-6H-indolizine-6-carboxylate
PubChem CID132536563
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Namemethyl (6R,8S)-8-(4-bromophenyl)-5-oxo-7,8-dihydro-6H-indolizine-6-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](c2ccc(Br)cc2)c2cccn2C1=O
InChIInChI=1S/C16H14BrNO3/c1-21-16(20)13-9-12(10-4-6-11(17)7-5-10)14-3-2-8-18(14)15(13)19/h2-8,12-13H,9H2,1H3/t12-,13+/m0/s1
InChIKeyBVAHAZBOXJYQIM-QWHCGFSZSA-N
XLogP3.22
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (6R,8S)-8-(4-bromophenyl)-5-oxo-7,8-dihydro-6H-indolizine-6-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (6R,8S)-8-(4-bromophenyl)-5-oxo-7,8-dihydro-6H-indolizine-6-carboxylate?
The IUPAC name of methyl (6R,8S)-8-(4-bromophenyl)-5-oxo-7,8-dihydro-6H-indolizine-6-carboxylate (CID 132536563) is methyl (6R,8S)-8-(4-bromophenyl)-5-oxo-7,8-dihydro-6H-indolizine-6-carboxylate.
What is the SMILES notation for methyl (6R,8S)-8-(4-bromophenyl)-5-oxo-7,8-dihydro-6H-indolizine-6-carboxylate?
The canonical SMILES for methyl (6R,8S)-8-(4-bromophenyl)-5-oxo-7,8-dihydro-6H-indolizine-6-carboxylate is COC(=O)[C@@H]1C[C@@H](c2ccc(Br)cc2)c2cccn2C1=O.
What is the InChIKey of methyl (6R,8S)-8-(4-bromophenyl)-5-oxo-7,8-dihydro-6H-indolizine-6-carboxylate?
The InChIKey is BVAHAZBOXJYQIM-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-21-16(20)13-9-12(10-4-6-11(17)7-5-10)14-3-2-8-18(14)15(13)19/h2-8,12-13H,9H2,1H3/t12-,13+/m0/s1.
What are the key properties of methyl (6R,8S)-8-(4-bromophenyl)-5-oxo-7,8-dihydro-6H-indolizine-6-carboxylate?
methyl (6R,8S)-8-(4-bromophenyl)-5-oxo-7,8-dihydro-6H-indolizine-6-carboxylate has a molecular weight of 348.20 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,8S)-8-(4-bromophenyl)-5-oxo-7,8-dihydro-6H-indolizine-6-carboxylate is sourced from PubChem (CID 132536563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).