ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate

C21H21NO3 — CID 11450484

IUPACethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(C)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C21H21NO3/c1-3-24-21(23)12-9-17-14-22(2)20-11-10-18(13-19(17)20)25-15-16-7-5-4-6-8-16/h4-14H,3,15H2,1-2H3/b12-9+
InChIKeyYJIGFUJLODSDFZ-FMIVXFBMSA-N
MW335.40 g/mol
LogP4.33
Rot. Bonds6

About ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate

ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate (PubChem CID 11450484) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate
PubChem CID11450484
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Nameethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cn(C)c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C21H21NO3/c1-3-24-21(23)12-9-17-14-22(2)20-11-10-18(13-19(17)20)25-15-16-7-5-4-6-8-16/h4-14H,3,15H2,1-2H3/b12-9+
InChIKeyYJIGFUJLODSDFZ-FMIVXFBMSA-N
XLogP4.33
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.33
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

ethyl (E)-3-[1-(2-hydroxyethyl)-5-phenylmethoxyindol-2-yl]prop-2-enoate
CID 66853707
ethyl (E)-3-[2-[(dimethylamino)methyl]-4-phenylmethoxyphenyl]prop-2-enoate
CID 58566589
1,3-dimethyl-5-phenylmethoxyindole
CID 23383486
ethyl 3-[[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]-5-phenylmethoxyphenyl]methoxy]propanoate
CID 102347499
ethyl (E)-3-(2-phenylmethoxy-4-propoxyphenyl)prop-2-enoate
CID 86618807
ethyl (E)-3-(2,6-dimethyl-4-phenylmethoxyphenyl)prop-2-enoate
CID 58754048
ethyl (E)-3-[5-phenylmethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoate
CID 58248147
ethyl 3-(5-phenylmethoxy-1H-indol-2-yl)prop-2-enoate
CID 66854349
ethyl 3-(2-phenylmethoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 90905721
(E)-3-[1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-5-phenylmethoxyindol-3-yl]prop-2-enoic acid
CID 10814139
N-[2-(1-methyl-5-phenylmethoxyindol-3-yl)ethyl]propanamide
CID 84580371
ethyl (E)-3-[1,3-dimethyl-5-(6-phenylmethoxyindol-1-yl)pyrazol-4-yl]prop-2-enoate
CID 66860637

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate (CID 11450484) is ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate is CCOC(=O)/C=C/c1cn(C)c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate?
The InChIKey is YJIGFUJLODSDFZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H21NO3/c1-3-24-21(23)12-9-17-14-22(2)20-11-10-18(13-19(17)20)25-15-16-7-5-4-6-8-16/h4-14H,3,15H2,1-2H3/b12-9+.
What are the key properties of ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate?
ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate has a molecular weight of 335.40 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1-methyl-5-phenylmethoxyindol-3-yl)prop-2-enoate is sourced from PubChem (CID 11450484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).