(7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate

C29H20N2O3 — CID 57396482

IUPAC(7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)cc1
InChIInChI=1S/C29H20N2O3/c1-33-24-14-12-23(13-15-24)29(32)34-28-25-18-20(19-30)16-17-31(25)27(22-10-6-3-7-11-22)26(28)21-8-4-2-5-9-21/h2-18H,1H3
InChIKeyPDDFVKPTBSMTNX-UHFFFAOYSA-N
MW444.49 g/mol
LogP6.37
Rot. Bonds5

About (7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate

(7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate (PubChem CID 57396482) has the molecular formula C29H20N2O3 and a molecular weight of 444.49 g/mol. Its IUPAC name is (7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate.

Molecular Properties

Compound Name(7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate
PubChem CID57396482
Molecular FormulaC29H20N2O3
Molecular Weight444.49 g/mol
Exact Mass444.15
IUPAC Name(7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)cc1
InChIInChI=1S/C29H20N2O3/c1-33-24-14-12-23(13-15-24)29(32)34-28-25-18-20(19-30)16-17-31(25)27(22-10-6-3-7-11-22)26(28)21-8-4-2-5-9-21/h2-18H,1H3
InChIKeyPDDFVKPTBSMTNX-UHFFFAOYSA-N
XLogP6.37
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate?
The IUPAC name of (7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate (CID 57396482) is (7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate.
What is the SMILES notation for (7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate?
The canonical SMILES for (7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate is COc1ccc(C(=O)Oc2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)cc1.
What is the InChIKey of (7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate?
The InChIKey is PDDFVKPTBSMTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2O3/c1-33-24-14-12-23(13-15-24)29(32)34-28-25-18-20(19-30)16-17-31(25)27(22-10-6-3-7-11-22)26(28)21-8-4-2-5-9-21/h2-18H,1H3.
What are the key properties of (7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate?
(7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate has a molecular weight of 444.49 g/mol, XLogP of 6.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-cyano-2,3-diphenylindolizin-1-yl) 4-methoxybenzoate is sourced from PubChem (CID 57396482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).