4-[1-(3-methoxyindol-1-yl)sulfonylprop-2-enyl]-3,5-dimethyl-1,2-oxazole

C17H18N2O4S — CID 174482457

IUPAC4-[1-(3-methoxyindol-1-yl)sulfonylprop-2-enyl]-3,5-dimethyl-1,2-oxazole
SMILESC=CC(c1c(C)noc1C)S(=O)(=O)n1cc(OC)c2ccccc21
InChIInChI=1S/C17H18N2O4S/c1-5-16(17-11(2)18-23-12(17)3)24(20,21)19-10-15(22-4)13-8-6-7-9-14(13)19/h5-10,16H,1H2,2-4H3
InChIKeyCFRTWQRYFATTEB-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.36
Rot. Bonds5

About 4-[1-(3-methoxyindol-1-yl)sulfonylprop-2-enyl]-3,5-dimethyl-1,2-oxazole

4-[1-(3-methoxyindol-1-yl)sulfonylprop-2-enyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 174482457) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-[1-(3-methoxyindol-1-yl)sulfonylprop-2-enyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[1-(3-methoxyindol-1-yl)sulfonylprop-2-enyl]-3,5-dimethyl-1,2-oxazole
PubChem CID174482457
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name4-[1-(3-methoxyindol-1-yl)sulfonylprop-2-enyl]-3,5-dimethyl-1,2-oxazole
SMILESC=CC(c1c(C)noc1C)S(=O)(=O)n1cc(OC)c2ccccc21
InChIInChI=1S/C17H18N2O4S/c1-5-16(17-11(2)18-23-12(17)3)24(20,21)19-10-15(22-4)13-8-6-7-9-14(13)19/h5-10,16H,1H2,2-4H3
InChIKeyCFRTWQRYFATTEB-UHFFFAOYSA-N
XLogP3.36
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methoxyindol-1-yl)sulfonylprop-2-enyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[1-(3-methoxyindol-1-yl)sulfonylprop-2-enyl]-3,5-dimethyl-1,2-oxazole (CID 174482457) is 4-[1-(3-methoxyindol-1-yl)sulfonylprop-2-enyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[1-(3-methoxyindol-1-yl)sulfonylprop-2-enyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[1-(3-methoxyindol-1-yl)sulfonylprop-2-enyl]-3,5-dimethyl-1,2-oxazole is C=CC(c1c(C)noc1C)S(=O)(=O)n1cc(OC)c2ccccc21.
What is the InChIKey of 4-[1-(3-methoxyindol-1-yl)sulfonylprop-2-enyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is CFRTWQRYFATTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-5-16(17-11(2)18-23-12(17)3)24(20,21)19-10-15(22-4)13-8-6-7-9-14(13)19/h5-10,16H,1H2,2-4H3.
What are the key properties of 4-[1-(3-methoxyindol-1-yl)sulfonylprop-2-enyl]-3,5-dimethyl-1,2-oxazole?
4-[1-(3-methoxyindol-1-yl)sulfonylprop-2-enyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 346.41 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methoxyindol-1-yl)sulfonylprop-2-enyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 174482457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).