2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid

C18H15NO4S — CID 57310386

IUPAC2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C18H15NO4S/c1-12-7-9-14(10-8-12)24(22,23)19-11-16(13(2)18(20)21)15-5-3-4-6-17(15)19/h3-11H,2H2,1H3,(H,20,21)
InChIKeyQMOMBIIIEQASGJ-UHFFFAOYSA-N
MW341.39 g/mol
LogP3.28
Rot. Bonds4

About 2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid

2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid (PubChem CID 57310386) has the molecular formula C18H15NO4S and a molecular weight of 341.39 g/mol. Its IUPAC name is 2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
PubChem CID57310386
Molecular FormulaC18H15NO4S
Molecular Weight341.39 g/mol
Exact Mass341.07
IUPAC Name2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
SMILESC=C(C(=O)O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12
InChIInChI=1S/C18H15NO4S/c1-12-7-9-14(10-8-12)24(22,23)19-11-16(13(2)18(20)21)15-5-3-4-6-17(15)19/h3-11H,2H2,1H3,(H,20,21)
InChIKeyQMOMBIIIEQASGJ-UHFFFAOYSA-N
XLogP3.28
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)indole-3-carboxylate
CID 6932015
N-[(E)-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]benzamide
CID 146000657
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one
CID 14061753
1-[1-(benzenesulfonyl)indol-3-yl]-2-methylprop-2-en-1-imine
CID 123702867
1-[1-(benzenesulfonyl)indol-3-yl]-2,2-dibromoethanone
CID 165354789
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
1-(4-butylphenyl)sulfonylindole-3-carboxylic acid
CID 59596767
N,N-diethyl-1-(4-methylphenyl)sulfonylindol-3-amine
CID 177498842
methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 11153480
(2S)-2-[1-(4-methylphenyl)sulfonylindol-3-yl]-4-oxo-4-phenylbutanenitrile
CID 162417672
1-(4-methylphenyl)sulfonyl-3-pyridin-2-ylindole
CID 11244980

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid?
The IUPAC name of 2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid (CID 57310386) is 2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid.
What is the SMILES notation for 2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid?
The canonical SMILES for 2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid is C=C(C(=O)O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12.
What is the InChIKey of 2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid?
The InChIKey is QMOMBIIIEQASGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S/c1-12-7-9-14(10-8-12)24(22,23)19-11-16(13(2)18(20)21)15-5-3-4-6-17(15)19/h3-11H,2H2,1H3,(H,20,21).
What are the key properties of 2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid?
2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid has a molecular weight of 341.39 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 57310386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).