(7-benzoyl-2,3-diphenylindolizin-1-yl) acetate

C29H21NO3 — CID 10477852

IUPAC(7-benzoyl-2,3-diphenylindolizin-1-yl) acetate
SMILESCC(=O)Oc1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C(=O)c3ccccc3)cc12
InChIInChI=1S/C29H21NO3/c1-20(31)33-29-25-19-24(28(32)23-15-9-4-10-16-23)17-18-30(25)27(22-13-7-3-8-14-22)26(29)21-11-5-2-6-12-21/h2-19H,1H3
InChIKeyQYJOCZAVTRAJNT-UHFFFAOYSA-N
MW431.49 g/mol
LogP6.43
Rot. Bonds5

About (7-benzoyl-2,3-diphenylindolizin-1-yl) acetate

(7-benzoyl-2,3-diphenylindolizin-1-yl) acetate (PubChem CID 10477852) has the molecular formula C29H21NO3 and a molecular weight of 431.49 g/mol. Its IUPAC name is (7-benzoyl-2,3-diphenylindolizin-1-yl) acetate.

Molecular Properties

Compound Name(7-benzoyl-2,3-diphenylindolizin-1-yl) acetate
PubChem CID10477852
Molecular FormulaC29H21NO3
Molecular Weight431.49 g/mol
Exact Mass431.15
IUPAC Name(7-benzoyl-2,3-diphenylindolizin-1-yl) acetate
SMILESCC(=O)Oc1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C(=O)c3ccccc3)cc12
InChIInChI=1S/C29H21NO3/c1-20(31)33-29-25-19-24(28(32)23-15-9-4-10-16-23)17-18-30(25)27(22-13-7-3-8-14-22)26(29)21-11-5-2-6-12-21/h2-19H,1H3
InChIKeyQYJOCZAVTRAJNT-UHFFFAOYSA-N
XLogP6.43
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-benzoyl-2,3-diphenylindolizin-1-yl) acetate?
The IUPAC name of (7-benzoyl-2,3-diphenylindolizin-1-yl) acetate (CID 10477852) is (7-benzoyl-2,3-diphenylindolizin-1-yl) acetate.
What is the SMILES notation for (7-benzoyl-2,3-diphenylindolizin-1-yl) acetate?
The canonical SMILES for (7-benzoyl-2,3-diphenylindolizin-1-yl) acetate is CC(=O)Oc1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C(=O)c3ccccc3)cc12.
What is the InChIKey of (7-benzoyl-2,3-diphenylindolizin-1-yl) acetate?
The InChIKey is QYJOCZAVTRAJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21NO3/c1-20(31)33-29-25-19-24(28(32)23-15-9-4-10-16-23)17-18-30(25)27(22-13-7-3-8-14-22)26(29)21-11-5-2-6-12-21/h2-19H,1H3.
What are the key properties of (7-benzoyl-2,3-diphenylindolizin-1-yl) acetate?
(7-benzoyl-2,3-diphenylindolizin-1-yl) acetate has a molecular weight of 431.49 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-benzoyl-2,3-diphenylindolizin-1-yl) acetate is sourced from PubChem (CID 10477852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).