methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate

C22H20N2O4 — CID 10833352

IUPACmethyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1
InChIInChI=1S/C22H20N2O4/c1-14-19(21(26)22(23)27)20-16(11-12-18(25)28-2)9-6-10-17(20)24(14)13-15-7-4-3-5-8-15/h3-12H,13H2,1-2H3,(H2,23,27)/b12-11+
InChIKeyGRMWUHCXAYTDFM-VAWYXSNFSA-N
MW376.41 g/mol
LogP2.85
Rot. Bonds6

About methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate

methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate (PubChem CID 10833352) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate
PubChem CID10833352
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Namemethyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1cccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1
InChIInChI=1S/C22H20N2O4/c1-14-19(21(26)22(23)27)20-16(11-12-18(25)28-2)9-6-10-17(20)24(14)13-15-7-4-3-5-8-15/h3-12H,13H2,1-2H3,(H2,23,27)/b12-11+
InChIKeyGRMWUHCXAYTDFM-VAWYXSNFSA-N
XLogP2.85
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
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-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate (CID 10833352) is methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate is COC(=O)/C=C/c1cccc2c1c(C(=O)C(N)=O)c(C)n2Cc1ccccc1.
What is the InChIKey of methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate?
The InChIKey is GRMWUHCXAYTDFM-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-14-19(21(26)22(23)27)20-16(11-12-18(25)28-2)9-6-10-17(20)24(14)13-15-7-4-3-5-8-15/h3-12H,13H2,1-2H3,(H2,23,27)/b12-11+.
What are the key properties of methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate?
methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate has a molecular weight of 376.41 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(1-benzyl-2-methyl-3-oxamoylindol-4-yl)prop-2-enoate is sourced from PubChem (CID 10833352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).