ethane;methyl 6-[(2-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate

C19H22BrNO3 — CID 145302341

IUPACethane;methyl 6-[(2-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
SMILESCC.COC(=O)c1cc(Cc2ccccc2Br)c(=O)n2c1CCC2
InChIInChI=1S/C17H16BrNO3.C2H6/c1-22-17(21)13-10-12(9-11-5-2-3-6-14(11)18)16(20)19-8-4-7-15(13)19;1-2/h2-3,5-6,10H,4,7-9H2,1H3;1-2H3
InChIKeyHSABCAULBUWWIM-UHFFFAOYSA-N
MW392.29 g/mol
LogP3.96
Rot. Bonds3

About ethane;methyl 6-[(2-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate

ethane;methyl 6-[(2-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate (PubChem CID 145302341) has the molecular formula C19H22BrNO3 and a molecular weight of 392.29 g/mol. Its IUPAC name is ethane;methyl 6-[(2-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate.

Molecular Properties

Compound Nameethane;methyl 6-[(2-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
PubChem CID145302341
Molecular FormulaC19H22BrNO3
Molecular Weight392.29 g/mol
Exact Mass391.08
IUPAC Nameethane;methyl 6-[(2-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
SMILESCC.COC(=O)c1cc(Cc2ccccc2Br)c(=O)n2c1CCC2
InChIInChI=1S/C17H16BrNO3.C2H6/c1-22-17(21)13-10-12(9-11-5-2-3-6-14(11)18)16(20)19-8-4-7-15(13)19;1-2/h2-3,5-6,10H,4,7-9H2,1H3;1-2H3
InChIKeyHSABCAULBUWWIM-UHFFFAOYSA-N
XLogP3.96
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(2-bromophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate
CID 129080218
ethyl 6-[(2-chloro-4-methylphenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 126546303
methyl 6-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 10683917
methyl 6-(2,3-dimethoxyphenyl)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 71733849
methyl 5-oxo-2,3-dihydro-1H-pyrrolo[1,2-b]isoquinoline-10-carboxylate
CID 24814270
ethyl 3-[(3,4-dichlorophenyl)methyl]-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxylate
CID 129080208
methyl 9-[(2-bromophenyl)methyl]-5-oxo-7,8-dihydro-6H-carbazole-4-carboxylate
CID 22740051
methyl 6-(2,3-difluoro-4-methoxyphenyl)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 71734042
methyl 6-(4-nitroanilino)-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate
CID 34179084
methyl 3-formyl-5,6,7,8-tetrahydroindolizine-1-carboxylate
CID 122164337
methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 6-[(2-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
The IUPAC name of ethane;methyl 6-[(2-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate (CID 145302341) is ethane;methyl 6-[(2-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate.
What is the SMILES notation for ethane;methyl 6-[(2-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
The canonical SMILES for ethane;methyl 6-[(2-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate is CC.COC(=O)c1cc(Cc2ccccc2Br)c(=O)n2c1CCC2.
What is the InChIKey of ethane;methyl 6-[(2-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
The InChIKey is HSABCAULBUWWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO3.C2H6/c1-22-17(21)13-10-12(9-11-5-2-3-6-14(11)18)16(20)19-8-4-7-15(13)19;1-2/h2-3,5-6,10H,4,7-9H2,1H3;1-2H3.
What are the key properties of ethane;methyl 6-[(2-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate?
ethane;methyl 6-[(2-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate has a molecular weight of 392.29 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 6-[(2-bromophenyl)methyl]-5-oxo-2,3-dihydro-1H-indolizine-8-carboxylate is sourced from PubChem (CID 145302341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).