ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)-5-methoxyindol-3-yl]prop-2-enoate

C21H20BrNO5S — CID 10050742

IUPACethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)-5-methoxyindol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(CBr)n(S(=O)(=O)c2ccccc2)c2ccc(OC)cc12
InChIInChI=1S/C21H20BrNO5S/c1-3-28-21(24)12-10-17-18-13-15(27-2)9-11-19(18)23(20(17)14-22)29(25,26)16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3/b12-10+
InChIKeyRXLRLRGEBWXLJI-ZRDIBKRKSA-N
MW478.36 g/mol
LogP4.36
Rot. Bonds7

About ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)-5-methoxyindol-3-yl]prop-2-enoate

ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)-5-methoxyindol-3-yl]prop-2-enoate (PubChem CID 10050742) has the molecular formula C21H20BrNO5S and a molecular weight of 478.36 g/mol. Its IUPAC name is ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)-5-methoxyindol-3-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)-5-methoxyindol-3-yl]prop-2-enoate
PubChem CID10050742
Molecular FormulaC21H20BrNO5S
Molecular Weight478.36 g/mol
Exact Mass477.02
IUPAC Nameethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)-5-methoxyindol-3-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(CBr)n(S(=O)(=O)c2ccccc2)c2ccc(OC)cc12
InChIInChI=1S/C21H20BrNO5S/c1-3-28-21(24)12-10-17-18-13-15(27-2)9-11-19(18)23(20(17)14-22)29(25,26)16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3/b12-10+
InChIKeyRXLRLRGEBWXLJI-ZRDIBKRKSA-N
XLogP4.36
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)indol-3-yl]prop-2-enoate
CID 10253077
ethyl (E)-3-[1-(benzenesulfonyl)-5-methoxy-2-[(E)-2-(6-nitro-1,3-benzodioxol-5-yl)ethenyl]indol-3-yl]prop-2-enoate
CID 10460787
ethyl 1-(benzenesulfonyl)-5-methoxy-2-methylindole-3-carboxylate
CID 10937613
ethyl (Z)-3-[5-methoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]prop-2-enoate
CID 69116646
ethyl 1-(benzenesulfonyl)-2-[(3,4-dimethoxyphenyl)methyl]-5-methoxyindole-3-carboxylate
CID 165341185
methyl (E)-3-[1-(benzenesulfonyl)-2-benzylindol-3-yl]prop-2-enoate
CID 102479855
[1-(benzenesulfonyl)-3-(4-fluorophenyl)-5-methoxyindol-2-yl]methanol
CID 142660213
ethyl (E)-3-[1-(benzenesulfonyl)-4-bromopyrrolo[2,3-b]pyridin-2-yl]prop-2-enoate
CID 73013894
methyl 2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-methoxy-1-methylindole-3-carboxylate
CID 10710575
methyl (E)-3-[1-(benzenesulfonyl)-4-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 102400141
ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
CID 76571776
ethyl (E)-3-(2-bromo-5-methoxyphenyl)prop-2-enoate
CID 86584745

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)-5-methoxyindol-3-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)-5-methoxyindol-3-yl]prop-2-enoate (CID 10050742) is ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)-5-methoxyindol-3-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)-5-methoxyindol-3-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)-5-methoxyindol-3-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(CBr)n(S(=O)(=O)c2ccccc2)c2ccc(OC)cc12.
What is the InChIKey of ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)-5-methoxyindol-3-yl]prop-2-enoate?
The InChIKey is RXLRLRGEBWXLJI-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H20BrNO5S/c1-3-28-21(24)12-10-17-18-13-15(27-2)9-11-19(18)23(20(17)14-22)29(25,26)16-7-5-4-6-8-16/h4-13H,3,14H2,1-2H3/b12-10+.
What are the key properties of ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)-5-methoxyindol-3-yl]prop-2-enoate?
ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)-5-methoxyindol-3-yl]prop-2-enoate has a molecular weight of 478.36 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[1-(benzenesulfonyl)-2-(bromomethyl)-5-methoxyindol-3-yl]prop-2-enoate is sourced from PubChem (CID 10050742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).