ethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate

C21H21NO6S — CID 69116646

IUPACethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\c1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccc(OC)cc12
InChIInChI=1S/C21H21NO6S/c1-4-28-21(23)12-5-15-14-22(20-11-8-17(27-3)13-19(15)20)29(24,25)18-9-6-16(26-2)7-10-18/h5-14H,4H2,1-3H3/b12-5-
InChIKeyZCEWCWDRLGTUKX-XGICHPGQSA-N
MW415.47 g/mol
LogP3.47
Rot. Bonds7

About ethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate

ethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate (PubChem CID 69116646) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is ethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate
PubChem CID69116646
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Nameethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\c1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccc(OC)cc12
InChIInChI=1S/C21H21NO6S/c1-4-28-21(23)12-5-15-14-22(20-11-8-17(27-3)13-19(15)20)29(24,25)18-9-6-16(26-2)7-10-18/h5-14H,4H2,1-3H3/b12-5-
InChIKeyZCEWCWDRLGTUKX-XGICHPGQSA-N
XLogP3.47
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-(3,4-dichlorophenyl)sulfonyl-5-methoxyindol-3-yl]prop-2-enoic acid
CID 18450061
5-methoxy-1-(4-methylphenyl)sulfonylindole-3-carbaldehyde
CID 14403889
cis-ethyl (1S,2R)-2-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]cyclopropane-1-carboxylate
CID 129394163
5-methoxy-1-(4-methylphenyl)sulfonyl-3-[(E)-2-nitroethenyl]indole
CID 102196401
ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)-5-methoxyindol-3-yl]prop-2-enoate
CID 10050742
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
3-iodo-5-methoxy-1-(4-methylphenyl)sulfonylindole
CID 11339335
3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005
2-[(E)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]methylideneamino]guanidine
CID 22394701
methyl (E)-3-[1-(benzenesulfonyl)indol-3-yl]prop-2-enoate
CID 13163106
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate (CID 69116646) is ethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate is CCOC(=O)/C=C\c1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccc(OC)cc12.
What is the InChIKey of ethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate?
The InChIKey is ZCEWCWDRLGTUKX-XGICHPGQSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-4-28-21(23)12-5-15-14-22(20-11-8-17(27-3)13-19(15)20)29(24,25)18-9-6-16(26-2)7-10-18/h5-14H,4H2,1-3H3/b12-5-.
What are the key properties of ethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate?
ethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate has a molecular weight of 415.47 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate is sourced from PubChem (CID 69116646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).