ethyl (E)-4-(5-phenylmethoxy-1H-indol-3-yl)but-2-enoate

C21H21NO3 — CID 19372353

IUPACethyl (E)-4-(5-phenylmethoxy-1H-indol-3-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C21H21NO3/c1-2-24-21(23)10-6-9-17-14-22-20-12-11-18(13-19(17)20)25-15-16-7-4-3-5-8-16/h3-8,10-14,22H,2,9,15H2,1H3/b10-6+
InChIKeyCYLFMVFVSPEJRN-UXBLZVDNSA-N
MW335.40 g/mol
LogP4.41
Rot. Bonds7

About ethyl (E)-4-(5-phenylmethoxy-1H-indol-3-yl)but-2-enoate

ethyl (E)-4-(5-phenylmethoxy-1H-indol-3-yl)but-2-enoate (PubChem CID 19372353) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl (E)-4-(5-phenylmethoxy-1H-indol-3-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(5-phenylmethoxy-1H-indol-3-yl)but-2-enoate
PubChem CID19372353
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Nameethyl (E)-4-(5-phenylmethoxy-1H-indol-3-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIInChI=1S/C21H21NO3/c1-2-24-21(23)10-6-9-17-14-22-20-12-11-18(13-19(17)20)25-15-16-7-4-3-5-8-16/h3-8,10-14,22H,2,9,15H2,1H3/b10-6+
InChIKeyCYLFMVFVSPEJRN-UXBLZVDNSA-N
XLogP4.41
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-amino-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanedioate
CID 11502438
ethyl 2-(5-phenylmethoxy-1H-indol-3-yl)acetate;nitromethane
CID 142512839
3-(3-methylbut-2-enyl)-5-phenylmethoxy-1H-indole
CID 10935197
2-(5-phenylmethoxy-1H-indol-3-yl)acetohydrazide
CID 24801935
2-methyl-1-(5-phenylmethoxy-1H-indol-3-yl)propan-2-amine
CID 15137731
2-acetamido-3-ethoxy-3-oxo-2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]propanoic acid
CID 154287399
ethyl 3-(5-phenylmethoxy-1H-indol-2-yl)prop-2-enoate
CID 66854349
N-methyl-2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine;oxalic acid
CID 25021298
N-methyl-4-(5-phenylmethoxy-1H-indol-3-yl)butanamide
CID 157150353
methyl 2-[(5-phenylmethoxy-1H-indol-3-yl)methyl]prop-2-enoate
CID 15946338
(2R)-1-(5-phenylmethoxy-1H-indol-3-yl)propan-2-amine
CID 129363588
3-(3-ethoxybutyl)-5-phenylmethoxy-1H-indole
CID 162433914

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(5-phenylmethoxy-1H-indol-3-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(5-phenylmethoxy-1H-indol-3-yl)but-2-enoate (CID 19372353) is ethyl (E)-4-(5-phenylmethoxy-1H-indol-3-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(5-phenylmethoxy-1H-indol-3-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(5-phenylmethoxy-1H-indol-3-yl)but-2-enoate is CCOC(=O)/C=C/Cc1c[nH]c2ccc(OCc3ccccc3)cc12.
What is the InChIKey of ethyl (E)-4-(5-phenylmethoxy-1H-indol-3-yl)but-2-enoate?
The InChIKey is CYLFMVFVSPEJRN-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H21NO3/c1-2-24-21(23)10-6-9-17-14-22-20-12-11-18(13-19(17)20)25-15-16-7-4-3-5-8-16/h3-8,10-14,22H,2,9,15H2,1H3/b10-6+.
What are the key properties of ethyl (E)-4-(5-phenylmethoxy-1H-indol-3-yl)but-2-enoate?
ethyl (E)-4-(5-phenylmethoxy-1H-indol-3-yl)but-2-enoate has a molecular weight of 335.40 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(5-phenylmethoxy-1H-indol-3-yl)but-2-enoate is sourced from PubChem (CID 19372353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).