dimethyl 3-benzoylindolizine-1,2-dicarboxylate

C19H15NO5 — CID 820872

IUPACdimethyl 3-benzoylindolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccccn2c1C(=O)c1ccccc1
InChIInChI=1S/C19H15NO5/c1-24-18(22)14-13-10-6-7-11-20(13)16(15(14)19(23)25-2)17(21)12-8-4-3-5-9-12/h3-11H,1-2H3
InChIKeyNYCCPNYGJLLDBX-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.74
Rot. Bonds4

About dimethyl 3-benzoylindolizine-1,2-dicarboxylate

dimethyl 3-benzoylindolizine-1,2-dicarboxylate (PubChem CID 820872) has the molecular formula C19H15NO5 and a molecular weight of 337.33 g/mol. Its IUPAC name is dimethyl 3-benzoylindolizine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-benzoylindolizine-1,2-dicarboxylate
PubChem CID820872
Molecular FormulaC19H15NO5
Molecular Weight337.33 g/mol
Exact Mass337.10
IUPAC Namedimethyl 3-benzoylindolizine-1,2-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2ccccn2c1C(=O)c1ccccc1
InChIInChI=1S/C19H15NO5/c1-24-18(22)14-13-10-6-7-11-20(13)16(15(14)19(23)25-2)17(21)12-8-4-3-5-9-12/h3-11H,1-2H3
InChIKeyNYCCPNYGJLLDBX-UHFFFAOYSA-N
XLogP2.74
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 1-methyl-1H-indole-3-carboxylate
CID 842006
methyl 1-methoxy-1H-indole-3-carboxylate
CID 10465540
6,11-Dioxo-12-naphtho[2,3-b]indolizinecarboxylic acid ethyl ester
CID 273769
methyl 1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole-5-carboxylate
CID 11516830
methyl 1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole-6-carboxylate
CID 11632670
Methyl 3-acetyl-1-indolizinecarboxylate
CID 821569
Trimethyl pyrrolo(2,1-A)isoquinoline-1,2,3-tricarboxylate
CID 628301
Ethyl 2-(3-aminophenyl)indolizine-1-carboxylate
CID 1481502
Methyl 1-(3-methylbenzoyl)-1H-indole-3-carboxylate
CID 3146123
methyl 1-(4-fluorobenzyl)-1H-indole-3-carboxylate
CID 951976
Ethyl 5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylate
CID 14900032
Ethyl 5,12-dioxoindolizino[3,2-g]quinoline-11-carboxylate
CID 16090079

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-benzoylindolizine-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-benzoylindolizine-1,2-dicarboxylate (CID 820872) is dimethyl 3-benzoylindolizine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-benzoylindolizine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-benzoylindolizine-1,2-dicarboxylate is COC(=O)c1c(C(=O)OC)c2ccccn2c1C(=O)c1ccccc1.
What is the InChIKey of dimethyl 3-benzoylindolizine-1,2-dicarboxylate?
The InChIKey is NYCCPNYGJLLDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO5/c1-24-18(22)14-13-10-6-7-11-20(13)16(15(14)19(23)25-2)17(21)12-8-4-3-5-9-12/h3-11H,1-2H3.
What are the key properties of dimethyl 3-benzoylindolizine-1,2-dicarboxylate?
dimethyl 3-benzoylindolizine-1,2-dicarboxylate has a molecular weight of 337.33 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-benzoylindolizine-1,2-dicarboxylate is sourced from PubChem (CID 820872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).