ethyl 4-[[4-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-1-yl]methyl]benzoate

C24H20N2O6 — CID 91036139

IUPACethyl 4-[[4-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2ccc3c(C(=O)C(=O)NC4=CC(=O)OC4)cccc32)cc1
InChIInChI=1S/C24H20N2O6/c1-2-31-24(30)16-8-6-15(7-9-16)13-26-11-10-18-19(4-3-5-20(18)26)22(28)23(29)25-17-12-21(27)32-14-17/h3-12H,2,13-14H2,1H3,(H,25,29)
InChIKeyDXXPACRDGLEXFO-UHFFFAOYSA-N
MW432.43 g/mol
LogP2.61
Rot. Bonds7

About ethyl 4-[[4-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-1-yl]methyl]benzoate

ethyl 4-[[4-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-1-yl]methyl]benzoate (PubChem CID 91036139) has the molecular formula C24H20N2O6 and a molecular weight of 432.43 g/mol. Its IUPAC name is ethyl 4-[[4-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-1-yl]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-1-yl]methyl]benzoate
PubChem CID91036139
Molecular FormulaC24H20N2O6
Molecular Weight432.43 g/mol
Exact Mass432.13
IUPAC Nameethyl 4-[[4-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-1-yl]methyl]benzoate
SMILESCCOC(=O)c1ccc(Cn2ccc3c(C(=O)C(=O)NC4=CC(=O)OC4)cccc32)cc1
InChIInChI=1S/C24H20N2O6/c1-2-31-24(30)16-8-6-15(7-9-16)13-26-11-10-18-19(4-3-5-20(18)26)22(28)23(29)25-17-12-21(27)32-14-17/h3-12H,2,13-14H2,1H3,(H,25,29)
InChIKeyDXXPACRDGLEXFO-UHFFFAOYSA-N
XLogP2.61
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 4-[[4-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-1-yl]methyl]benzoate with MolForge

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Related Compounds

[1-[(4-chlorophenyl)methyl]-3-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-4-yl] acetate
CID 23514019
2-[1-[(3,5-difluorophenyl)methyl]indol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide
CID 23514002
2-[1-[(3,5-dibromophenyl)methyl]indol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide
CID 23514033
2-[1-[(4-chlorophenyl)methyl]-6-fluoroindol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide
CID 23514120
2-[1-[(4-chlorophenyl)methyl]-2-methylindol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide
CID 23514049
ethyl 1-[(4-methoxycarbonylphenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 122188100
ethyl 4-[(3-formylindol-1-yl)methyl]benzoate
CID 3585043
2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]-2-oxo-N-(5-oxo-2H-furan-3-yl)acetamide
CID 23514108
methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate
CID 69435489
1-benzylindole-4-carbohydrazide
CID 154701001
ethyl 4-[(5-propan-2-ylindol-1-yl)methyl]benzoate
CID 110831059
methyl 1-(ethoxymethyl)indole-4-carboxylate
CID 67468002

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-1-yl]methyl]benzoate?
The IUPAC name of ethyl 4-[[4-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-1-yl]methyl]benzoate (CID 91036139) is ethyl 4-[[4-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-1-yl]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[4-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-1-yl]methyl]benzoate?
The canonical SMILES for ethyl 4-[[4-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-1-yl]methyl]benzoate is CCOC(=O)c1ccc(Cn2ccc3c(C(=O)C(=O)NC4=CC(=O)OC4)cccc32)cc1.
What is the InChIKey of ethyl 4-[[4-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-1-yl]methyl]benzoate?
The InChIKey is DXXPACRDGLEXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O6/c1-2-31-24(30)16-8-6-15(7-9-16)13-26-11-10-18-19(4-3-5-20(18)26)22(28)23(29)25-17-12-21(27)32-14-17/h3-12H,2,13-14H2,1H3,(H,25,29).
What are the key properties of ethyl 4-[[4-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-1-yl]methyl]benzoate?
ethyl 4-[[4-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-1-yl]methyl]benzoate has a molecular weight of 432.43 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[2-oxo-2-[(5-oxo-2H-furan-3-yl)amino]acetyl]indol-1-yl]methyl]benzoate is sourced from PubChem (CID 91036139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).