3-(1-methoxy-3-phenylprop-2-ynyl)-1-(4-methylphenyl)sulfonylindole

C25H21NO3S — CID 102429900

IUPAC3-(1-methoxy-3-phenylprop-2-ynyl)-1-(4-methylphenyl)sulfonylindole
SMILESCOC(C#Cc1ccccc1)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C25H21NO3S/c1-19-12-15-21(16-13-19)30(27,28)26-18-23(22-10-6-7-11-24(22)26)25(29-2)17-14-20-8-4-3-5-9-20/h3-13,15-16,18,25H,1-2H3
InChIKeyQLOJOGNYELGVCZ-UHFFFAOYSA-N
MW415.51 g/mol
LogP4.93
Rot. Bonds4

About 3-(1-methoxy-3-phenylprop-2-ynyl)-1-(4-methylphenyl)sulfonylindole

3-(1-methoxy-3-phenylprop-2-ynyl)-1-(4-methylphenyl)sulfonylindole (PubChem CID 102429900) has the molecular formula C25H21NO3S and a molecular weight of 415.51 g/mol. Its IUPAC name is 3-(1-methoxy-3-phenylprop-2-ynyl)-1-(4-methylphenyl)sulfonylindole.

Molecular Properties

Compound Name3-(1-methoxy-3-phenylprop-2-ynyl)-1-(4-methylphenyl)sulfonylindole
PubChem CID102429900
Molecular FormulaC25H21NO3S
Molecular Weight415.51 g/mol
Exact Mass415.12
IUPAC Name3-(1-methoxy-3-phenylprop-2-ynyl)-1-(4-methylphenyl)sulfonylindole
SMILESCOC(C#Cc1ccccc1)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C25H21NO3S/c1-19-12-15-21(16-13-19)30(27,28)26-18-23(22-10-6-7-11-24(22)26)25(29-2)17-14-20-8-4-3-5-9-20/h3-13,15-16,18,25H,1-2H3
InChIKeyQLOJOGNYELGVCZ-UHFFFAOYSA-N
XLogP4.93
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1-methoxy-3-phenylprop-2-ynyl)-1-(4-methylphenyl)sulfonylindole 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 3-(1-methoxy-3-phenylprop-2-ynyl)-1-(4-methylphenyl)sulfonylindole?
The IUPAC name of 3-(1-methoxy-3-phenylprop-2-ynyl)-1-(4-methylphenyl)sulfonylindole (CID 102429900) is 3-(1-methoxy-3-phenylprop-2-ynyl)-1-(4-methylphenyl)sulfonylindole.
What is the SMILES notation for 3-(1-methoxy-3-phenylprop-2-ynyl)-1-(4-methylphenyl)sulfonylindole?
The canonical SMILES for 3-(1-methoxy-3-phenylprop-2-ynyl)-1-(4-methylphenyl)sulfonylindole is COC(C#Cc1ccccc1)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of 3-(1-methoxy-3-phenylprop-2-ynyl)-1-(4-methylphenyl)sulfonylindole?
The InChIKey is QLOJOGNYELGVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO3S/c1-19-12-15-21(16-13-19)30(27,28)26-18-23(22-10-6-7-11-24(22)26)25(29-2)17-14-20-8-4-3-5-9-20/h3-13,15-16,18,25H,1-2H3.
What are the key properties of 3-(1-methoxy-3-phenylprop-2-ynyl)-1-(4-methylphenyl)sulfonylindole?
3-(1-methoxy-3-phenylprop-2-ynyl)-1-(4-methylphenyl)sulfonylindole has a molecular weight of 415.51 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methoxy-3-phenylprop-2-ynyl)-1-(4-methylphenyl)sulfonylindole is sourced from PubChem (CID 102429900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).