ethyl (E)-3-[3-[3-(phenylmethoxymethyl)-2-phenylsulfanylimidazol-4-yl]-1H-indol-2-yl]prop-2-enoate

C30H27N3O3S — CID 11375647

IUPACethyl (E)-3-[3-[3-(phenylmethoxymethyl)-2-phenylsulfanylimidazol-4-yl]-1H-indol-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1[nH]c2ccccc2c1-c1cnc(Sc2ccccc2)n1COCc1ccccc1
InChIInChI=1S/C30H27N3O3S/c1-2-36-28(34)18-17-26-29(24-15-9-10-16-25(24)32-26)27-19-31-30(37-23-13-7-4-8-14-23)33(27)21-35-20-22-11-5-3-6-12-22/h3-19,32H,2,20-21H2,1H3/b18-17+
InChIKeyZRFVYASLPLCYRJ-ISLYRVAYSA-N
MW509.63 g/mol
LogP6.93
Rot. Bonds10

About ethyl (E)-3-[3-[3-(phenylmethoxymethyl)-2-phenylsulfanylimidazol-4-yl]-1H-indol-2-yl]prop-2-enoate

ethyl (E)-3-[3-[3-(phenylmethoxymethyl)-2-phenylsulfanylimidazol-4-yl]-1H-indol-2-yl]prop-2-enoate (PubChem CID 11375647) has the molecular formula C30H27N3O3S and a molecular weight of 509.63 g/mol. Its IUPAC name is ethyl (E)-3-[3-[3-(phenylmethoxymethyl)-2-phenylsulfanylimidazol-4-yl]-1H-indol-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[3-(phenylmethoxymethyl)-2-phenylsulfanylimidazol-4-yl]-1H-indol-2-yl]prop-2-enoate
PubChem CID11375647
Molecular FormulaC30H27N3O3S
Molecular Weight509.63 g/mol
Exact Mass509.18
IUPAC Nameethyl (E)-3-[3-[3-(phenylmethoxymethyl)-2-phenylsulfanylimidazol-4-yl]-1H-indol-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1[nH]c2ccccc2c1-c1cnc(Sc2ccccc2)n1COCc1ccccc1
InChIInChI=1S/C30H27N3O3S/c1-2-36-28(34)18-17-26-29(24-15-9-10-16-25(24)32-26)27-19-31-30(37-23-13-7-4-8-14-23)33(27)21-35-20-22-11-5-3-6-12-22/h3-19,32H,2,20-21H2,1H3/b18-17+
InChIKeyZRFVYASLPLCYRJ-ISLYRVAYSA-N
XLogP6.93
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(ethoxymethyl)-5-methyl-2-phenylsulfanylimidazole
CID 54090037
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methyl (E)-3-(3-methyl-2-phenylsulfanylimidazol-4-yl)prop-2-enoate
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ethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
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ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
ethyl (E)-3-(1-ethyl-3-phenylmethoxypyrazol-5-yl)prop-2-enoate
CID 86618830
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[3-(phenylmethoxymethyl)-2-phenylsulfanylimidazol-4-yl]-1H-indol-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[3-(phenylmethoxymethyl)-2-phenylsulfanylimidazol-4-yl]-1H-indol-2-yl]prop-2-enoate (CID 11375647) is ethyl (E)-3-[3-[3-(phenylmethoxymethyl)-2-phenylsulfanylimidazol-4-yl]-1H-indol-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[3-(phenylmethoxymethyl)-2-phenylsulfanylimidazol-4-yl]-1H-indol-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[3-(phenylmethoxymethyl)-2-phenylsulfanylimidazol-4-yl]-1H-indol-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1[nH]c2ccccc2c1-c1cnc(Sc2ccccc2)n1COCc1ccccc1.
What is the InChIKey of ethyl (E)-3-[3-[3-(phenylmethoxymethyl)-2-phenylsulfanylimidazol-4-yl]-1H-indol-2-yl]prop-2-enoate?
The InChIKey is ZRFVYASLPLCYRJ-ISLYRVAYSA-N. The full InChI is InChI=1S/C30H27N3O3S/c1-2-36-28(34)18-17-26-29(24-15-9-10-16-25(24)32-26)27-19-31-30(37-23-13-7-4-8-14-23)33(27)21-35-20-22-11-5-3-6-12-22/h3-19,32H,2,20-21H2,1H3/b18-17+.
What are the key properties of ethyl (E)-3-[3-[3-(phenylmethoxymethyl)-2-phenylsulfanylimidazol-4-yl]-1H-indol-2-yl]prop-2-enoate?
ethyl (E)-3-[3-[3-(phenylmethoxymethyl)-2-phenylsulfanylimidazol-4-yl]-1H-indol-2-yl]prop-2-enoate has a molecular weight of 509.63 g/mol, XLogP of 6.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[3-(phenylmethoxymethyl)-2-phenylsulfanylimidazol-4-yl]-1H-indol-2-yl]prop-2-enoate is sourced from PubChem (CID 11375647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).