methyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetyl]amino]benzoate

C24H23N3O6 — CID 4091063

IUPACmethyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1
InChIInChI=1S/C24H23N3O6/c1-32-24(31)16-6-8-17(9-7-16)25-23(30)22(29)19-14-27(20-5-3-2-4-18(19)20)15-21(28)26-10-12-33-13-11-26/h2-9,14H,10-13,15H2,1H3,(H,25,30)
InChIKeyLLCNHKRTZDKXIJ-UHFFFAOYSA-N
MW449.46 g/mol
LogP2.11
Rot. Bonds6

About methyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetyl]amino]benzoate

methyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetyl]amino]benzoate (PubChem CID 4091063) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is methyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetyl]amino]benzoate
PubChem CID4091063
Molecular FormulaC24H23N3O6
Molecular Weight449.46 g/mol
Exact Mass449.16
IUPAC Namemethyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1
InChIInChI=1S/C24H23N3O6/c1-32-24(31)16-6-8-17(9-7-16)25-23(30)22(29)19-14-27(20-5-3-2-4-18(19)20)15-21(28)26-10-12-33-13-11-26/h2-9,14H,10-13,15H2,1H3,(H,25,30)
InChIKeyLLCNHKRTZDKXIJ-UHFFFAOYSA-N
XLogP2.11
TPSA106.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetyl]amino]benzoate (CID 4091063) is methyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(=O)c2cn(CC(=O)N3CCOCC3)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetyl]amino]benzoate?
The InChIKey is LLCNHKRTZDKXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-32-24(31)16-6-8-17(9-7-16)25-23(30)22(29)19-14-27(20-5-3-2-4-18(19)20)15-21(28)26-10-12-33-13-11-26/h2-9,14H,10-13,15H2,1H3,(H,25,30).
What are the key properties of methyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetyl]amino]benzoate?
methyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetyl]amino]benzoate has a molecular weight of 449.46 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 4091063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).