[7-cyano-2,3-bis(4-methylphenyl)indolizin-1-yl] 4-methylbenzenesulfonate

C30H24N2O3S — CID 57394717

IUPAC[7-cyano-2,3-bis(4-methylphenyl)indolizin-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(-c2c(OS(=O)(=O)c3ccc(C)cc3)c3cc(C#N)ccn3c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C30H24N2O3S/c1-20-4-10-24(11-5-20)28-29(25-12-6-21(2)7-13-25)32-17-16-23(19-31)18-27(32)30(28)35-36(33,34)26-14-8-22(3)9-15-26/h4-18H,1-3H3
InChIKeyTWTZXICLLPTNFS-UHFFFAOYSA-N
MW492.60 g/mol
LogP6.84
Rot. Bonds5

About [7-cyano-2,3-bis(4-methylphenyl)indolizin-1-yl] 4-methylbenzenesulfonate

[7-cyano-2,3-bis(4-methylphenyl)indolizin-1-yl] 4-methylbenzenesulfonate (PubChem CID 57394717) has the molecular formula C30H24N2O3S and a molecular weight of 492.60 g/mol. Its IUPAC name is [7-cyano-2,3-bis(4-methylphenyl)indolizin-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[7-cyano-2,3-bis(4-methylphenyl)indolizin-1-yl] 4-methylbenzenesulfonate
PubChem CID57394717
Molecular FormulaC30H24N2O3S
Molecular Weight492.60 g/mol
Exact Mass492.15
IUPAC Name[7-cyano-2,3-bis(4-methylphenyl)indolizin-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(-c2c(OS(=O)(=O)c3ccc(C)cc3)c3cc(C#N)ccn3c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C30H24N2O3S/c1-20-4-10-24(11-5-20)28-29(25-12-6-21(2)7-13-25)32-17-16-23(19-31)18-27(32)30(28)35-36(33,34)26-14-8-22(3)9-15-26/h4-18H,1-3H3
InChIKeyTWTZXICLLPTNFS-UHFFFAOYSA-N
XLogP6.84
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.60
LogP ≤ 56.84
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-bis(4-methylphenyl)indolizin-1-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(7-cyano-2,3-diphenylindolizin-1-yl) 4-propan-2-ylbenzenesulfonate
CID 57391117
(7-cyano-2,3-diphenylindolizin-1-yl) 4-(trifluoromethyl)benzenesulfonate
CID 57396388
(2,3-dibutyl-7-cyanoindolizin-1-yl) 4-methylbenzenesulfonate
CID 57403345
(8-cyano-2,3-diphenylindolizin-1-yl) benzenesulfonate
CID 134977944
(2-cyano-4,6-diiodophenyl) 4-methylbenzenesulfonate
CID 101437145
(2,4,6-trimethyl-3,5-diphenylphenyl) 4-methylbenzenesulfonate
CID 22726286
2-methyl-1-phenylindolizine-3,7-dicarbonitrile
CID 11161205
[3-(4-methoxyphenyl)-1-methyl-2-oxoquinolin-4-yl] 4-methylbenzenesulfonate
CID 101435857
3-(5-cyano-2-methoxyphenoxy)propyl 4-methylbenzenesulfonate
CID 141419152
(2-formyl-5,6-dimethoxy-3-methylphenyl) 4-methylbenzenesulfonate
CID 59050783
(4,6-dimethylpyrimidin-2-yl) 4-methylbenzenesulfonate
CID 2306589
3-[6-methoxy-1-(4-methylphenyl)sulfonylindazol-3-yl]benzonitrile
CID 135053561

Frequently Asked Questions

What is the IUPAC name of [7-cyano-2,3-bis(4-methylphenyl)indolizin-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [7-cyano-2,3-bis(4-methylphenyl)indolizin-1-yl] 4-methylbenzenesulfonate (CID 57394717) is [7-cyano-2,3-bis(4-methylphenyl)indolizin-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [7-cyano-2,3-bis(4-methylphenyl)indolizin-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [7-cyano-2,3-bis(4-methylphenyl)indolizin-1-yl] 4-methylbenzenesulfonate is Cc1ccc(-c2c(OS(=O)(=O)c3ccc(C)cc3)c3cc(C#N)ccn3c2-c2ccc(C)cc2)cc1.
What is the InChIKey of [7-cyano-2,3-bis(4-methylphenyl)indolizin-1-yl] 4-methylbenzenesulfonate?
The InChIKey is TWTZXICLLPTNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O3S/c1-20-4-10-24(11-5-20)28-29(25-12-6-21(2)7-13-25)32-17-16-23(19-31)18-27(32)30(28)35-36(33,34)26-14-8-22(3)9-15-26/h4-18H,1-3H3.
What are the key properties of [7-cyano-2,3-bis(4-methylphenyl)indolizin-1-yl] 4-methylbenzenesulfonate?
[7-cyano-2,3-bis(4-methylphenyl)indolizin-1-yl] 4-methylbenzenesulfonate has a molecular weight of 492.60 g/mol, XLogP of 6.84, 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-bis(4-methylphenyl)indolizin-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 57394717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).