[1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

C23H20N2O5 — CID 42984179

IUPAC[1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC(C)C(=O)c2c[nH]c3ccccc23)ccc1OCC#N
InChIInChI=1S/C23H20N2O5/c1-15(23(27)18-14-25-19-6-4-3-5-17(18)19)30-22(26)10-8-16-7-9-20(29-12-11-24)21(13-16)28-2/h3-10,13-15,25H,12H2,1-2H3/b10-8+
InChIKeyZZKWVWDMGDUKGW-CSKARUKUSA-N
MW404.42 g/mol
LogP3.91
Rot. Bonds8

About [1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate

[1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (PubChem CID 42984179) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is [1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
PubChem CID42984179
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name[1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC(C)C(=O)c2c[nH]c3ccccc23)ccc1OCC#N
InChIInChI=1S/C23H20N2O5/c1-15(23(27)18-14-25-19-6-4-3-5-17(18)19)30-22(26)10-8-16-7-9-20(29-12-11-24)21(13-16)28-2/h3-10,13-15,25H,12H2,1-2H3/b10-8+
InChIKeyZZKWVWDMGDUKGW-CSKARUKUSA-N
XLogP3.91
TPSA101.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.91
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

[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2589897
[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 46620090
[(2R)-1-[(2-methoxydibenzofuran-3-yl)amino]-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2477610
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253595
[(1S)-1,2-diphenylethyl] (Z)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 97435275
[1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 46619943
[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42974225
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186701
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7186668
2-[2-methoxy-4-(3-oxobut-1-enyl)phenoxy]acetonitrile
CID 77024226
[1-(4-ethylanilino)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 42967082
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673477

Frequently Asked Questions

What is the IUPAC name of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate (CID 42984179) is [1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OC(C)C(=O)c2c[nH]c3ccccc23)ccc1OCC#N.
What is the InChIKey of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
The InChIKey is ZZKWVWDMGDUKGW-CSKARUKUSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-15(23(27)18-14-25-19-6-4-3-5-17(18)19)30-22(26)10-8-16-7-9-20(29-12-11-24)21(13-16)28-2/h3-10,13-15,25H,12H2,1-2H3/b10-8+.
What are the key properties of [1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate?
[1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate has a molecular weight of 404.42 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1H-indol-3-yl)-1-oxopropan-2-yl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 42984179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).