(E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one

C20H19ClN2O3S — CID 16751450

IUPAC(E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)n2cc(C(=O)/C=C/N(C)C)c3c(Cl)cccc32)cc1
InChIInChI=1S/C20H19ClN2O3S/c1-14-7-9-15(10-8-14)27(25,26)23-13-16(19(24)11-12-22(2)3)20-17(21)5-4-6-18(20)23/h4-13H,1-3H3/b12-11+
InChIKeyPQLORYXDHPWWMD-VAWYXSNFSA-N
MW402.90 g/mol
LogP4.10
Rot. Bonds5

About (E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one

(E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 16751450) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is (E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID16751450
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name(E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCc1ccc(S(=O)(=O)n2cc(C(=O)/C=C/N(C)C)c3c(Cl)cccc32)cc1
InChIInChI=1S/C20H19ClN2O3S/c1-14-7-9-15(10-8-14)27(25,26)23-13-16(19(24)11-12-22(2)3)20-17(21)5-4-6-18(20)23/h4-13H,1-3H3/b12-11+
InChIKeyPQLORYXDHPWWMD-VAWYXSNFSA-N
XLogP4.10
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(E)-1-[4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]ethylideneamino]guanidine
CID 52943890
4-bromo-3-(2,2-dibromoethenyl)-1-(4-methylphenyl)sulfonylindole
CID 53375363
[4-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-(3-nitrophenyl)methanone
CID 139773353
2-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
CID 57310386
(E)-1-[5-amino-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-3-(dimethylamino)prop-2-en-1-one
CID 86708840
N,N-dimethyl-N'-[(E)-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]methylideneamino]methanimidamide
CID 118727445
1-[1-(benzenesulfonyl)-4-[methyl(2-phenylethyl)amino]pyrrolo[2,3-b]pyridin-3-yl]-3-(dimethylamino)prop-2-en-1-one
CID 67331780
3-bromo-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindole
CID 11280729
methyl (E)-3-[4-bromo-1-(4-methylphenyl)sulfonylindol-3-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
CID 15508375
(E)-3-(dimethylamino)-1-[2-fluoro-5-[6-fluoro-1-(4-methylphenyl)sulfonyl-4-prop-2-enylindol-5-yl]oxyphenyl]prop-2-en-1-one
CID 171079209
(E)-3-(dimethylamino)-1-(2,4,5-trichlorophenyl)prop-2-en-1-one
CID 155970268
methyl (2E)-2-[3-(4-methylphenyl)sulfonyl-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ylidene]acetate
CID 11047528

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one (CID 16751450) is (E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one is Cc1ccc(S(=O)(=O)n2cc(C(=O)/C=C/N(C)C)c3c(Cl)cccc32)cc1.
What is the InChIKey of (E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is PQLORYXDHPWWMD-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c1-14-7-9-15(10-8-14)27(25,26)23-13-16(19(24)11-12-22(2)3)20-17(21)5-4-6-18(20)23/h4-13H,1-3H3/b12-11+.
What are the key properties of (E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one?
(E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 402.90 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-chloro-1-(4-methylphenyl)sulfonylindol-3-yl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 16751450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).