4-[1-(benzenesulfonyl)indol-3-yl]-2-methylbut-2-enal

C19H17NO3S — CID 90046192

IUPAC4-[1-(benzenesulfonyl)indol-3-yl]-2-methylbut-2-enal
SMILESCC(C=O)=CCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C19H17NO3S/c1-15(14-21)11-12-16-13-20(19-10-6-5-9-18(16)19)24(22,23)17-7-3-2-4-8-17/h2-11,13-14H,12H2,1H3
InChIKeyHMJCZMHMSGJFJA-UHFFFAOYSA-N
MW339.42 g/mol
LogP3.57
Rot. Bonds5

About 4-[1-(benzenesulfonyl)indol-3-yl]-2-methylbut-2-enal

4-[1-(benzenesulfonyl)indol-3-yl]-2-methylbut-2-enal (PubChem CID 90046192) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)indol-3-yl]-2-methylbut-2-enal.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)indol-3-yl]-2-methylbut-2-enal
PubChem CID90046192
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name4-[1-(benzenesulfonyl)indol-3-yl]-2-methylbut-2-enal
SMILESCC(C=O)=CCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C19H17NO3S/c1-15(14-21)11-12-16-13-20(19-10-6-5-9-18(16)19)24(22,23)17-7-3-2-4-8-17/h2-11,13-14H,12H2,1H3
InChIKeyHMJCZMHMSGJFJA-UHFFFAOYSA-N
XLogP3.57
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-3-benzylindole
CID 86142945
N-[[1-(benzenesulfonyl)indol-3-yl]methyl]-N-methyl-1-phenylmethanamine
CID 71694981
methyl 2-[1-(4-methoxyphenyl)sulfonylindol-3-yl]acetate
CID 598937
3-(benzenesulfinylmethyl)-1-(benzenesulfonyl)indole
CID 86057448
1-(benzenesulfonyl)-3-[(4-methylpiperazin-1-yl)methyl]indole
CID 10317027
2-amino-3-[1-(benzenesulfonyl)indol-3-yl]propan-1-ol;hydrochloride
CID 170893359
1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one
CID 14061753
1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-3-en-1-ol
CID 10521192
1-(benzenesulfonyl)indol-3-amine
CID 142808384
[1-(benzenesulfonyl)indol-3-yl]-trimethylsilane
CID 12908469
[1-(benzenesulfonyl)-5-bromoindol-3-yl]methanol
CID 66852224
1-[1-(benzenesulfonyl)indol-3-yl]-2-methylprop-2-en-1-imine
CID 123702867

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-2-methylbut-2-enal?
The IUPAC name of 4-[1-(benzenesulfonyl)indol-3-yl]-2-methylbut-2-enal (CID 90046192) is 4-[1-(benzenesulfonyl)indol-3-yl]-2-methylbut-2-enal.
What is the SMILES notation for 4-[1-(benzenesulfonyl)indol-3-yl]-2-methylbut-2-enal?
The canonical SMILES for 4-[1-(benzenesulfonyl)indol-3-yl]-2-methylbut-2-enal is CC(C=O)=CCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of 4-[1-(benzenesulfonyl)indol-3-yl]-2-methylbut-2-enal?
The InChIKey is HMJCZMHMSGJFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-15(14-21)11-12-16-13-20(19-10-6-5-9-18(16)19)24(22,23)17-7-3-2-4-8-17/h2-11,13-14H,12H2,1H3.
What are the key properties of 4-[1-(benzenesulfonyl)indol-3-yl]-2-methylbut-2-enal?
4-[1-(benzenesulfonyl)indol-3-yl]-2-methylbut-2-enal has a molecular weight of 339.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)indol-3-yl]-2-methylbut-2-enal is sourced from PubChem (CID 90046192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).