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

C30H24N2O3S — CID 57391117

IUPAC(7-cyano-2,3-diphenylindolizin-1-yl) 4-propan-2-ylbenzenesulfonate
SMILESCC(C)c1ccc(S(=O)(=O)Oc2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)cc1
InChIInChI=1S/C30H24N2O3S/c1-21(2)23-13-15-26(16-14-23)36(33,34)35-30-27-19-22(20-31)17-18-32(27)29(25-11-7-4-8-12-25)28(30)24-9-5-3-6-10-24/h3-19,21H,1-2H3
InChIKeyCKNPIJJLGWLGDG-UHFFFAOYSA-N
MW492.60 g/mol
LogP7.04
Rot. Bonds6

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

(7-cyano-2,3-diphenylindolizin-1-yl) 4-propan-2-ylbenzenesulfonate (PubChem CID 57391117) has the molecular formula C30H24N2O3S and a molecular weight of 492.60 g/mol. Its IUPAC name is (7-cyano-2,3-diphenylindolizin-1-yl) 4-propan-2-ylbenzenesulfonate.

Molecular Properties

Compound Name(7-cyano-2,3-diphenylindolizin-1-yl) 4-propan-2-ylbenzenesulfonate
PubChem CID57391117
Molecular FormulaC30H24N2O3S
Molecular Weight492.60 g/mol
Exact Mass492.15
IUPAC Name(7-cyano-2,3-diphenylindolizin-1-yl) 4-propan-2-ylbenzenesulfonate
SMILESCC(C)c1ccc(S(=O)(=O)Oc2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)cc1
InChIInChI=1S/C30H24N2O3S/c1-21(2)23-13-15-26(16-14-23)36(33,34)35-30-27-19-22(20-31)17-18-32(27)29(25-11-7-4-8-12-25)28(30)24-9-5-3-6-10-24/h3-19,21H,1-2H3
InChIKeyCKNPIJJLGWLGDG-UHFFFAOYSA-N
XLogP7.04
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (7-cyano-2,3-diphenylindolizin-1-yl) 4-propan-2-ylbenzenesulfonate 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-propan-2-ylbenzenesulfonate?
The IUPAC name of (7-cyano-2,3-diphenylindolizin-1-yl) 4-propan-2-ylbenzenesulfonate (CID 57391117) is (7-cyano-2,3-diphenylindolizin-1-yl) 4-propan-2-ylbenzenesulfonate.
What is the SMILES notation for (7-cyano-2,3-diphenylindolizin-1-yl) 4-propan-2-ylbenzenesulfonate?
The canonical SMILES for (7-cyano-2,3-diphenylindolizin-1-yl) 4-propan-2-ylbenzenesulfonate is CC(C)c1ccc(S(=O)(=O)Oc2c(-c3ccccc3)c(-c3ccccc3)n3ccc(C#N)cc23)cc1.
What is the InChIKey of (7-cyano-2,3-diphenylindolizin-1-yl) 4-propan-2-ylbenzenesulfonate?
The InChIKey is CKNPIJJLGWLGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O3S/c1-21(2)23-13-15-26(16-14-23)36(33,34)35-30-27-19-22(20-31)17-18-32(27)29(25-11-7-4-8-12-25)28(30)24-9-5-3-6-10-24/h3-19,21H,1-2H3.
What are the key properties of (7-cyano-2,3-diphenylindolizin-1-yl) 4-propan-2-ylbenzenesulfonate?
(7-cyano-2,3-diphenylindolizin-1-yl) 4-propan-2-ylbenzenesulfonate has a molecular weight of 492.60 g/mol, XLogP of 7.04, 6 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-propan-2-ylbenzenesulfonate is sourced from PubChem (CID 57391117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).