4-bromo-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole

C18H16BrNO2S — CID 14398908

IUPAC4-bromo-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole
SMILESC=CCc1cn(S(=O)(=O)c2ccc(C)cc2)c2cccc(Br)c12
InChIInChI=1S/C18H16BrNO2S/c1-3-5-14-12-20(17-7-4-6-16(19)18(14)17)23(21,22)15-10-8-13(2)9-11-15/h3-4,6-12H,1,5H2,2H3
InChIKeyBVEZTGDQCBSJTO-UHFFFAOYSA-N
MW390.30 g/mol
LogP4.68
Rot. Bonds4

About 4-bromo-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole

4-bromo-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole (PubChem CID 14398908) has the molecular formula C18H16BrNO2S and a molecular weight of 390.30 g/mol. Its IUPAC name is 4-bromo-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole.

Molecular Properties

Compound Name4-bromo-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole
PubChem CID14398908
Molecular FormulaC18H16BrNO2S
Molecular Weight390.30 g/mol
Exact Mass389.01
IUPAC Name4-bromo-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole
SMILESC=CCc1cn(S(=O)(=O)c2ccc(C)cc2)c2cccc(Br)c12
InChIInChI=1S/C18H16BrNO2S/c1-3-5-14-12-20(17-7-4-6-16(19)18(14)17)23(21,22)15-10-8-13(2)9-11-15/h3-4,6-12H,1,5H2,2H3
InChIKeyBVEZTGDQCBSJTO-UHFFFAOYSA-N
XLogP4.68
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.30
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole?
The IUPAC name of 4-bromo-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole (CID 14398908) is 4-bromo-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole.
What is the SMILES notation for 4-bromo-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole?
The canonical SMILES for 4-bromo-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole is C=CCc1cn(S(=O)(=O)c2ccc(C)cc2)c2cccc(Br)c12.
What is the InChIKey of 4-bromo-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole?
The InChIKey is BVEZTGDQCBSJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO2S/c1-3-5-14-12-20(17-7-4-6-16(19)18(14)17)23(21,22)15-10-8-13(2)9-11-15/h3-4,6-12H,1,5H2,2H3.
What are the key properties of 4-bromo-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole?
4-bromo-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole has a molecular weight of 390.30 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(4-methylphenyl)sulfonyl-3-prop-2-enylindole is sourced from PubChem (CID 14398908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).