1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one

C19H17NO3S — CID 23254190

IUPAC1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H17NO3S/c1-14(2)12-19(21)18-13-15-8-6-7-11-17(15)20(18)24(22,23)16-9-4-3-5-10-16/h3-13H,1-2H3
InChIKeyGMENFGDPWMFUAV-UHFFFAOYSA-N
MW339.42 g/mol
LogP4.03
Rot. Bonds4

About 1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one

1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one (PubChem CID 23254190) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one
PubChem CID23254190
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H17NO3S/c1-14(2)12-19(21)18-13-15-8-6-7-11-17(15)20(18)24(22,23)16-9-4-3-5-10-16/h3-13H,1-2H3
InChIKeyGMENFGDPWMFUAV-UHFFFAOYSA-N
XLogP4.03
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
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-2-carbonyl chloride
CID 2776221
ethyl 1-(benzenesulfonyl)indole-2-carboxylate
CID 506886
3-[1-(benzenesulfonyl)indol-2-yl]prop-2-enoic acid
CID 67045077
[1-(benzenesulfonyl)indol-2-yl]-naphthalen-2-ylmethanone
CID 56955530
CID 88588324
CID 88588324
(Z)-2-[1-(benzenesulfonyl)indole-2-carbonyl]-3-(dimethylamino)prop-2-enenitrile
CID 135144289
dimethyl (Z)-2-[1-(benzenesulfonyl)indol-2-yl]-3-(1-methylpyrrol-2-yl)but-2-enedioate
CID 10600714
[1-(benzenesulfonyl)indol-2-yl]-(3,5-dibromo-1,2,4-triazol-1-yl)methanone
CID 175588444
1-(benzenesulfonyl)-2-chloroindole
CID 14416100
[1-(benzenesulfonyl)indol-2-yl]-trimethylstannane
CID 15421387
1-[1-(benzenesulfonyl)indol-3-yl]-3-methylbut-2-en-1-one
CID 14061753
N-[2-[1-(benzenesulfonyl)indole-2-carbonyl]phenyl]benzamide
CID 11733543

Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one?
The IUPAC name of 1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one (CID 23254190) is 1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one?
The canonical SMILES for 1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one?
The InChIKey is GMENFGDPWMFUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-14(2)12-19(21)18-13-15-8-6-7-11-17(15)20(18)24(22,23)16-9-4-3-5-10-16/h3-13H,1-2H3.
What are the key properties of 1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one?
1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one has a molecular weight of 339.42 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)indol-2-yl]-3-methylbut-2-en-1-one is sourced from PubChem (CID 23254190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).