methyl 4-[[2-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]benzoate

C26H20N4O4 — CID 42111242

IUPACmethyl 4-[[2-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2cc(-c3nnc(-c4ccccc4)o3)c3ccccc32)cc1
InChIInChI=1S/C26H20N4O4/c1-33-26(32)18-11-13-19(14-12-18)27-23(31)16-30-15-21(20-9-5-6-10-22(20)30)25-29-28-24(34-25)17-7-3-2-4-8-17/h2-15H,16H2,1H3,(H,27,31)
InChIKeyJHPZWEFEUQOJCN-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.78
Rot. Bonds6

About methyl 4-[[2-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]benzoate (PubChem CID 42111242) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is methyl 4-[[2-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]benzoate
PubChem CID42111242
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC Namemethyl 4-[[2-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cn2cc(-c3nnc(-c4ccccc4)o3)c3ccccc32)cc1
InChIInChI=1S/C26H20N4O4/c1-33-26(32)18-11-13-19(14-12-18)27-23(31)16-30-15-21(20-9-5-6-10-22(20)30)25-29-28-24(34-25)17-7-3-2-4-8-17/h2-15H,16H2,1H3,(H,27,31)
InChIKeyJHPZWEFEUQOJCN-UHFFFAOYSA-N
XLogP4.78
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]benzoate (CID 42111242) is methyl 4-[[2-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)Cn2cc(-c3nnc(-c4ccccc4)o3)c3ccccc32)cc1.
What is the InChIKey of methyl 4-[[2-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]benzoate?
The InChIKey is JHPZWEFEUQOJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4/c1-33-26(32)18-11-13-19(14-12-18)27-23(31)16-30-15-21(20-9-5-6-10-22(20)30)25-29-28-24(34-25)17-7-3-2-4-8-17/h2-15H,16H2,1H3,(H,27,31).
What are the key properties of methyl 4-[[2-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]benzoate has a molecular weight of 452.47 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-(5-phenyl-1,3,4-oxadiazol-2-yl)indol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 42111242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).