3-benzoyl-2-phenylindolizine-7-carboxylate;hydrate

C22H16NO4- — CID 16682454

IUPAC3-benzoyl-2-phenylindolizine-7-carboxylate;hydrate
SMILESO.O=C([O-])c1ccn2c(C(=O)c3ccccc3)c(-c3ccccc3)cc2c1
InChIInChI=1S/C22H15NO3.H2O/c24-21(16-9-5-2-6-10-16)20-19(15-7-3-1-4-8-15)14-18-13-17(22(25)26)11-12-23(18)20;/h1-14H,(H,25,26);1H2/p-1
InChIKeyKEQDACGKADRZRK-UHFFFAOYSA-M
MW358.37 g/mol
LogP2.38
Rot. Bonds4

About 3-benzoyl-2-phenylindolizine-7-carboxylate;hydrate

3-benzoyl-2-phenylindolizine-7-carboxylate;hydrate (PubChem CID 16682454) has the molecular formula C22H16NO4- and a molecular weight of 358.37 g/mol. Its IUPAC name is 3-benzoyl-2-phenylindolizine-7-carboxylate;hydrate.

Molecular Properties

Compound Name3-benzoyl-2-phenylindolizine-7-carboxylate;hydrate
PubChem CID16682454
Molecular FormulaC22H16NO4-
Molecular Weight358.37 g/mol
Exact Mass358.11
IUPAC Name3-benzoyl-2-phenylindolizine-7-carboxylate;hydrate
SMILESO.O=C([O-])c1ccn2c(C(=O)c3ccccc3)c(-c3ccccc3)cc2c1
InChIInChI=1S/C22H15NO3.H2O/c24-21(16-9-5-2-6-10-16)20-19(15-7-3-1-4-8-15)14-18-13-17(22(25)26)11-12-23(18)20;/h1-14H,(H,25,26);1H2/p-1
InChIKeyKEQDACGKADRZRK-UHFFFAOYSA-M
XLogP2.38
TPSA93.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.38
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-benzoyl-2-phenylindolizine-7-carboxylate;hydrate?
The IUPAC name of 3-benzoyl-2-phenylindolizine-7-carboxylate;hydrate (CID 16682454) is 3-benzoyl-2-phenylindolizine-7-carboxylate;hydrate.
What is the SMILES notation for 3-benzoyl-2-phenylindolizine-7-carboxylate;hydrate?
The canonical SMILES for 3-benzoyl-2-phenylindolizine-7-carboxylate;hydrate is O.O=C([O-])c1ccn2c(C(=O)c3ccccc3)c(-c3ccccc3)cc2c1.
What is the InChIKey of 3-benzoyl-2-phenylindolizine-7-carboxylate;hydrate?
The InChIKey is KEQDACGKADRZRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H15NO3.H2O/c24-21(16-9-5-2-6-10-16)20-19(15-7-3-1-4-8-15)14-18-13-17(22(25)26)11-12-23(18)20;/h1-14H,(H,25,26);1H2/p-1.
What are the key properties of 3-benzoyl-2-phenylindolizine-7-carboxylate;hydrate?
3-benzoyl-2-phenylindolizine-7-carboxylate;hydrate has a molecular weight of 358.37 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2-phenylindolizine-7-carboxylate;hydrate is sourced from PubChem (CID 16682454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).