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

C18H16BrNO2S — CID 11280729

IUPAC3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole
SMILESC=CCc1cccc2c1c(Br)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H16BrNO2S/c1-3-5-14-6-4-7-17-18(14)16(19)12-20(17)23(21,22)15-10-8-13(2)9-11-15/h3-4,6-12H,1,5H2,2H3
InChIKeyYWACOYHHVZWEIP-UHFFFAOYSA-N
MW390.30 g/mol
LogP4.68
Rot. Bonds4

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

3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole (PubChem CID 11280729) has the molecular formula C18H16BrNO2S and a molecular weight of 390.30 g/mol. Its IUPAC name is 3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole.

Molecular Properties

Compound Name3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole
PubChem CID11280729
Molecular FormulaC18H16BrNO2S
Molecular Weight390.30 g/mol
Exact Mass389.01
IUPAC Name3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole
SMILESC=CCc1cccc2c1c(Br)cn2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H16BrNO2S/c1-3-5-14-6-4-7-17-18(14)16(19)12-20(17)23(21,22)15-10-8-13(2)9-11-15/h3-4,6-12H,1,5H2,2H3
InChIKeyYWACOYHHVZWEIP-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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Related Compounds

4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole
CID 53375363
5-[[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]methyl]-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde
CID 138970193
methyl 3-[acetyl(prop-2-enyl)amino]-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 101487409
4-(bromomethyl)-1-(4-methylphenyl)sulfonylindole
CID 13044879
7-bromo-3-ethyl-1-(4-methylphenyl)sulfonylindole
CID 173164693
N-[(1R)-1-[3-bromo-1-(4-methylphenyl)sulfonylindol-4-yl]-3-hydroxy-3-methylbutyl]-2-nitrobenzenesulfonamide
CID 25111393
methyl (E)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
CID 15508375
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 11467213
4-bromo-1-(4-fluorophenyl)sulfonyl-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10004719
3-bromo-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 146169458
1-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-c]pyridin-5-yl]propan-2-one
CID 161088350
(2S)-1-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-4-[(2R,5S)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinan-5-yl]but-3-yn-2-ol
CID 53232076

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole?
The IUPAC name of 3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole (CID 11280729) is 3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole.
What is the SMILES notation for 3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole?
The canonical SMILES for 3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole is C=CCc1cccc2c1c(Br)cn2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole?
The InChIKey is YWACOYHHVZWEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO2S/c1-3-5-14-6-4-7-17-18(14)16(19)12-20(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 3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole?
3-bromo-1-(4-methylphenyl)sulfonyl-4-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 3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole is sourced from PubChem (CID 11280729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).