methyl (E)-3-[2,3-dioxo-1-(2-phenoxyethyl)indol-5-yl]prop-2-enoate

C20H17NO5 — CID 73212285

IUPACmethyl (E)-3-[2,3-dioxo-1-(2-phenoxyethyl)indol-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2CCOc1ccccc1
InChIInChI=1S/C20H17NO5/c1-25-18(22)10-8-14-7-9-17-16(13-14)19(23)20(24)21(17)11-12-26-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3/b10-8+
InChIKeyONPAUWMONFMXKD-CSKARUKUSA-N
MW351.36 g/mol
LogP2.48
Rot. Bonds6

About methyl (E)-3-[2,3-dioxo-1-(2-phenoxyethyl)indol-5-yl]prop-2-enoate

methyl (E)-3-[2,3-dioxo-1-(2-phenoxyethyl)indol-5-yl]prop-2-enoate (PubChem CID 73212285) has the molecular formula C20H17NO5 and a molecular weight of 351.36 g/mol. Its IUPAC name is methyl (E)-3-[2,3-dioxo-1-(2-phenoxyethyl)indol-5-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[2,3-dioxo-1-(2-phenoxyethyl)indol-5-yl]prop-2-enoate
PubChem CID73212285
Molecular FormulaC20H17NO5
Molecular Weight351.36 g/mol
Exact Mass351.11
IUPAC Namemethyl (E)-3-[2,3-dioxo-1-(2-phenoxyethyl)indol-5-yl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2CCOc1ccccc1
InChIInChI=1S/C20H17NO5/c1-25-18(22)10-8-14-7-9-17-16(13-14)19(23)20(24)21(17)11-12-26-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3/b10-8+
InChIKeyONPAUWMONFMXKD-CSKARUKUSA-N
XLogP2.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[2,3-dioxo-1-(2-phenoxyethyl)indol-5-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[2,3-dioxo-1-(2-phenoxyethyl)indol-5-yl]prop-2-enoate (CID 73212285) is methyl (E)-3-[2,3-dioxo-1-(2-phenoxyethyl)indol-5-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[2,3-dioxo-1-(2-phenoxyethyl)indol-5-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[2,3-dioxo-1-(2-phenoxyethyl)indol-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)C(=O)C(=O)N2CCOc1ccccc1.
What is the InChIKey of methyl (E)-3-[2,3-dioxo-1-(2-phenoxyethyl)indol-5-yl]prop-2-enoate?
The InChIKey is ONPAUWMONFMXKD-CSKARUKUSA-N. The full InChI is InChI=1S/C20H17NO5/c1-25-18(22)10-8-14-7-9-17-16(13-14)19(23)20(24)21(17)11-12-26-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3/b10-8+.
What are the key properties of methyl (E)-3-[2,3-dioxo-1-(2-phenoxyethyl)indol-5-yl]prop-2-enoate?
methyl (E)-3-[2,3-dioxo-1-(2-phenoxyethyl)indol-5-yl]prop-2-enoate has a molecular weight of 351.36 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[2,3-dioxo-1-(2-phenoxyethyl)indol-5-yl]prop-2-enoate is sourced from PubChem (CID 73212285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).