ethyl 3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]-5-methoxyindole-1-carboxylate

C25H21BrN4O6 — CID 155806225

IUPACethyl 3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]-5-methoxyindole-1-carboxylate
SMILESCCOC(=O)n1cc(-c2nonc2-c2cn(C(=O)OCC)c3ccc(OC)cc23)c2cc(Br)ccc21
InChIInChI=1S/C25H21BrN4O6/c1-4-34-24(31)29-12-18(16-10-14(26)6-8-20(16)29)22-23(28-36-27-22)19-13-30(25(32)35-5-2)21-9-7-15(33-3)11-17(19)21/h6-13H,4-5H2,1-3H3
InChIKeyIOFLWWGCPDLTOY-UHFFFAOYSA-N
MW553.37 g/mol
LogP6.09
Rot. Bonds5

About ethyl 3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]-5-methoxyindole-1-carboxylate

ethyl 3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]-5-methoxyindole-1-carboxylate (PubChem CID 155806225) has the molecular formula C25H21BrN4O6 and a molecular weight of 553.37 g/mol. Its IUPAC name is ethyl 3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]-5-methoxyindole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]-5-methoxyindole-1-carboxylate
PubChem CID155806225
Molecular FormulaC25H21BrN4O6
Molecular Weight553.37 g/mol
Exact Mass552.06
IUPAC Nameethyl 3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]-5-methoxyindole-1-carboxylate
SMILESCCOC(=O)n1cc(-c2nonc2-c2cn(C(=O)OCC)c3ccc(OC)cc23)c2cc(Br)ccc21
InChIInChI=1S/C25H21BrN4O6/c1-4-34-24(31)29-12-18(16-10-14(26)6-8-20(16)29)22-23(28-36-27-22)19-13-30(25(32)35-5-2)21-9-7-15(33-3)11-17(19)21/h6-13H,4-5H2,1-3H3
InChIKeyIOFLWWGCPDLTOY-UHFFFAOYSA-N
XLogP6.09
TPSA110.61 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.37
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]-5-methoxyindole-1-carboxylate?
The IUPAC name of ethyl 3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]-5-methoxyindole-1-carboxylate (CID 155806225) is ethyl 3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]-5-methoxyindole-1-carboxylate.
What is the SMILES notation for ethyl 3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]-5-methoxyindole-1-carboxylate?
The canonical SMILES for ethyl 3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]-5-methoxyindole-1-carboxylate is CCOC(=O)n1cc(-c2nonc2-c2cn(C(=O)OCC)c3ccc(OC)cc23)c2cc(Br)ccc21.
What is the InChIKey of ethyl 3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]-5-methoxyindole-1-carboxylate?
The InChIKey is IOFLWWGCPDLTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN4O6/c1-4-34-24(31)29-12-18(16-10-14(26)6-8-20(16)29)22-23(28-36-27-22)19-13-30(25(32)35-5-2)21-9-7-15(33-3)11-17(19)21/h6-13H,4-5H2,1-3H3.
What are the key properties of ethyl 3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]-5-methoxyindole-1-carboxylate?
ethyl 3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]-5-methoxyindole-1-carboxylate has a molecular weight of 553.37 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]-5-methoxyindole-1-carboxylate is sourced from PubChem (CID 155806225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).