methyl 6-acetyl-7-(2,3-dichlorophenyl)-5-methyl-1,2,3,7-tetrahydroindolizine-8-carboxylate

C19H19Cl2NO3 — CID 22129968

IUPACmethyl 6-acetyl-7-(2,3-dichlorophenyl)-5-methyl-1,2,3,7-tetrahydroindolizine-8-carboxylate
SMILESCOC(=O)C1=C2CCCN2C(C)=C(C(C)=O)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C19H19Cl2NO3/c1-10-15(11(2)23)16(12-6-4-7-13(20)18(12)21)17(19(24)25-3)14-8-5-9-22(10)14/h4,6-7,16H,5,8-9H2,1-3H3
InChIKeyUCPPZDGOTGNLEJ-UHFFFAOYSA-N
MW380.27 g/mol
LogP4.48
Rot. Bonds3

About methyl 6-acetyl-7-(2,3-dichlorophenyl)-5-methyl-1,2,3,7-tetrahydroindolizine-8-carboxylate

methyl 6-acetyl-7-(2,3-dichlorophenyl)-5-methyl-1,2,3,7-tetrahydroindolizine-8-carboxylate (PubChem CID 22129968) has the molecular formula C19H19Cl2NO3 and a molecular weight of 380.27 g/mol. Its IUPAC name is methyl 6-acetyl-7-(2,3-dichlorophenyl)-5-methyl-1,2,3,7-tetrahydroindolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-acetyl-7-(2,3-dichlorophenyl)-5-methyl-1,2,3,7-tetrahydroindolizine-8-carboxylate
PubChem CID22129968
Molecular FormulaC19H19Cl2NO3
Molecular Weight380.27 g/mol
Exact Mass379.07
IUPAC Namemethyl 6-acetyl-7-(2,3-dichlorophenyl)-5-methyl-1,2,3,7-tetrahydroindolizine-8-carboxylate
SMILESCOC(=O)C1=C2CCCN2C(C)=C(C(C)=O)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C19H19Cl2NO3/c1-10-15(11(2)23)16(12-6-4-7-13(20)18(12)21)17(19(24)25-3)14-8-5-9-22(10)14/h4,6-7,16H,5,8-9H2,1-3H3
InChIKeyUCPPZDGOTGNLEJ-UHFFFAOYSA-N
XLogP4.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 6-acetyl-7-(2,3-dichlorophenyl)-5-methyl-1,2,3,7-tetrahydroindolizine-8-carboxylate?
The IUPAC name of methyl 6-acetyl-7-(2,3-dichlorophenyl)-5-methyl-1,2,3,7-tetrahydroindolizine-8-carboxylate (CID 22129968) is methyl 6-acetyl-7-(2,3-dichlorophenyl)-5-methyl-1,2,3,7-tetrahydroindolizine-8-carboxylate.
What is the SMILES notation for methyl 6-acetyl-7-(2,3-dichlorophenyl)-5-methyl-1,2,3,7-tetrahydroindolizine-8-carboxylate?
The canonical SMILES for methyl 6-acetyl-7-(2,3-dichlorophenyl)-5-methyl-1,2,3,7-tetrahydroindolizine-8-carboxylate is COC(=O)C1=C2CCCN2C(C)=C(C(C)=O)C1c1cccc(Cl)c1Cl.
What is the InChIKey of methyl 6-acetyl-7-(2,3-dichlorophenyl)-5-methyl-1,2,3,7-tetrahydroindolizine-8-carboxylate?
The InChIKey is UCPPZDGOTGNLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO3/c1-10-15(11(2)23)16(12-6-4-7-13(20)18(12)21)17(19(24)25-3)14-8-5-9-22(10)14/h4,6-7,16H,5,8-9H2,1-3H3.
What are the key properties of methyl 6-acetyl-7-(2,3-dichlorophenyl)-5-methyl-1,2,3,7-tetrahydroindolizine-8-carboxylate?
methyl 6-acetyl-7-(2,3-dichlorophenyl)-5-methyl-1,2,3,7-tetrahydroindolizine-8-carboxylate has a molecular weight of 380.27 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-acetyl-7-(2,3-dichlorophenyl)-5-methyl-1,2,3,7-tetrahydroindolizine-8-carboxylate is sourced from PubChem (CID 22129968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).