ethyl 4-[[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]benzoate

C26H21FN2O4 — CID 46228044

IUPACethyl 4-[[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIInChI=1S/C26H21FN2O4/c1-2-33-26(32)18-9-13-20(14-10-18)28-25(31)24(30)22-16-29(23-6-4-3-5-21(22)23)15-17-7-11-19(27)12-8-17/h3-14,16H,2,15H2,1H3,(H,28,31)
InChIKeyBEZZFUHZRPNCIK-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.83
Rot. Bonds7

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

ethyl 4-[[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]benzoate (PubChem CID 46228044) has the molecular formula C26H21FN2O4 and a molecular weight of 444.46 g/mol. Its IUPAC name is ethyl 4-[[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]benzoate
PubChem CID46228044
Molecular FormulaC26H21FN2O4
Molecular Weight444.46 g/mol
Exact Mass444.15
IUPAC Nameethyl 4-[[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1
InChIInChI=1S/C26H21FN2O4/c1-2-33-26(32)18-9-13-20(14-10-18)28-25(31)24(30)22-16-29(23-6-4-3-5-21(22)23)15-17-7-11-19(27)12-8-17/h3-14,16H,2,15H2,1H3,(H,28,31)
InChIKeyBEZZFUHZRPNCIK-UHFFFAOYSA-N
XLogP4.83
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 4-[[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]benzoate (CID 46228044) is ethyl 4-[[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)c2cn(Cc3ccc(F)cc3)c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]benzoate?
The InChIKey is BEZZFUHZRPNCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O4/c1-2-33-26(32)18-9-13-20(14-10-18)28-25(31)24(30)22-16-29(23-6-4-3-5-21(22)23)15-17-7-11-19(27)12-8-17/h3-14,16H,2,15H2,1H3,(H,28,31).
What are the key properties of ethyl 4-[[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]benzoate?
ethyl 4-[[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]benzoate has a molecular weight of 444.46 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[1-[(4-fluorophenyl)methyl]indol-3-yl]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 46228044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).