3-(4-chlorobenzoyl)-2-phenylindolizine-7-carboxylate

C22H13ClNO3- — CID 2036025

IUPAC3-(4-chlorobenzoyl)-2-phenylindolizine-7-carboxylate
SMILESO=C([O-])c1ccn2c(C(=O)c3ccc(Cl)cc3)c(-c3ccccc3)cc2c1
InChIInChI=1S/C22H14ClNO3/c23-17-8-6-15(7-9-17)21(25)20-19(14-4-2-1-3-5-14)13-18-12-16(22(26)27)10-11-24(18)20/h1-13H,(H,26,27)/p-1
InChIKeyZLKYMLBXPNYVNV-UHFFFAOYSA-M
MW374.80 g/mol
LogP3.85
Rot. Bonds4

About 3-(4-chlorobenzoyl)-2-phenylindolizine-7-carboxylate

3-(4-chlorobenzoyl)-2-phenylindolizine-7-carboxylate (PubChem CID 2036025) has the molecular formula C22H13ClNO3- and a molecular weight of 374.80 g/mol. Its IUPAC name is 3-(4-chlorobenzoyl)-2-phenylindolizine-7-carboxylate.

Molecular Properties

Compound Name3-(4-chlorobenzoyl)-2-phenylindolizine-7-carboxylate
PubChem CID2036025
Molecular FormulaC22H13ClNO3-
Molecular Weight374.80 g/mol
Exact Mass374.06
IUPAC Name3-(4-chlorobenzoyl)-2-phenylindolizine-7-carboxylate
SMILESO=C([O-])c1ccn2c(C(=O)c3ccc(Cl)cc3)c(-c3ccccc3)cc2c1
InChIInChI=1S/C22H14ClNO3/c23-17-8-6-15(7-9-17)21(25)20-19(14-4-2-1-3-5-14)13-18-12-16(22(26)27)10-11-24(18)20/h1-13H,(H,26,27)/p-1
InChIKeyZLKYMLBXPNYVNV-UHFFFAOYSA-M
XLogP3.85
TPSA61.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_I(1)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorobenzoyl)-2-phenylindolizine-7-carboxylate?
The IUPAC name of 3-(4-chlorobenzoyl)-2-phenylindolizine-7-carboxylate (CID 2036025) is 3-(4-chlorobenzoyl)-2-phenylindolizine-7-carboxylate.
What is the SMILES notation for 3-(4-chlorobenzoyl)-2-phenylindolizine-7-carboxylate?
The canonical SMILES for 3-(4-chlorobenzoyl)-2-phenylindolizine-7-carboxylate is O=C([O-])c1ccn2c(C(=O)c3ccc(Cl)cc3)c(-c3ccccc3)cc2c1.
What is the InChIKey of 3-(4-chlorobenzoyl)-2-phenylindolizine-7-carboxylate?
The InChIKey is ZLKYMLBXPNYVNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H14ClNO3/c23-17-8-6-15(7-9-17)21(25)20-19(14-4-2-1-3-5-14)13-18-12-16(22(26)27)10-11-24(18)20/h1-13H,(H,26,27)/p-1.
What are the key properties of 3-(4-chlorobenzoyl)-2-phenylindolizine-7-carboxylate?
3-(4-chlorobenzoyl)-2-phenylindolizine-7-carboxylate has a molecular weight of 374.80 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorobenzoyl)-2-phenylindolizine-7-carboxylate is sourced from PubChem (CID 2036025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).