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

C23H16N2O2 — CID 10066595

IUPAC(7-cyano-2,3-diphenylindolizin-1-yl) acetate
SMILESCC(=O)Oc1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C#N)cc12
InChIInChI=1S/C23H16N2O2/c1-16(26)27-23-20-14-17(15-24)12-13-25(20)22(19-10-6-3-7-11-19)21(23)18-8-4-2-5-9-18/h2-14H,1H3
InChIKeyMKKHBCAWMVQAAX-UHFFFAOYSA-N
MW352.39 g/mol
LogP5.07
Rot. Bonds3

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

(7-cyano-2,3-diphenylindolizin-1-yl) acetate (PubChem CID 10066595) has the molecular formula C23H16N2O2 and a molecular weight of 352.39 g/mol. Its IUPAC name is (7-cyano-2,3-diphenylindolizin-1-yl) acetate.

Molecular Properties

Compound Name(7-cyano-2,3-diphenylindolizin-1-yl) acetate
PubChem CID10066595
Molecular FormulaC23H16N2O2
Molecular Weight352.39 g/mol
Exact Mass352.12
IUPAC Name(7-cyano-2,3-diphenylindolizin-1-yl) acetate
SMILESCC(=O)Oc1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C#N)cc12
InChIInChI=1S/C23H16N2O2/c1-16(26)27-23-20-14-17(15-24)12-13-25(20)22(19-10-6-3-7-11-19)21(23)18-8-4-2-5-9-18/h2-14H,1H3
InChIKeyMKKHBCAWMVQAAX-UHFFFAOYSA-N
XLogP5.07
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.39
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-cyano-2,3-diphenylindolizin-1-yl) acetate?
The IUPAC name of (7-cyano-2,3-diphenylindolizin-1-yl) acetate (CID 10066595) is (7-cyano-2,3-diphenylindolizin-1-yl) acetate.
What is the SMILES notation for (7-cyano-2,3-diphenylindolizin-1-yl) acetate?
The canonical SMILES for (7-cyano-2,3-diphenylindolizin-1-yl) acetate is CC(=O)Oc1c(-c2ccccc2)c(-c2ccccc2)n2ccc(C#N)cc12.
What is the InChIKey of (7-cyano-2,3-diphenylindolizin-1-yl) acetate?
The InChIKey is MKKHBCAWMVQAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O2/c1-16(26)27-23-20-14-17(15-24)12-13-25(20)22(19-10-6-3-7-11-19)21(23)18-8-4-2-5-9-18/h2-14H,1H3.
What are the key properties of (7-cyano-2,3-diphenylindolizin-1-yl) acetate?
(7-cyano-2,3-diphenylindolizin-1-yl) acetate has a molecular weight of 352.39 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-cyano-2,3-diphenylindolizin-1-yl) acetate is sourced from PubChem (CID 10066595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).