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

C24H18Br2N4O5 — CID 155806234

IUPACethyl 5-bromo-3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]indole-1-carboxylate
SMILESCCOC(=O)n1cc(-c2nonc2-c2cn(C(=O)OCC)c3ccc(Br)cc23)c2cc(Br)ccc21
InChIInChI=1S/C24H18Br2N4O5/c1-3-33-23(31)29-11-17(15-9-13(25)5-7-19(15)29)21-22(28-35-27-21)18-12-30(24(32)34-4-2)20-8-6-14(26)10-16(18)20/h5-12H,3-4H2,1-2H3
InChIKeyIGLRTSFKFNDXTM-UHFFFAOYSA-N
MW602.24 g/mol
LogP6.85
Rot. Bonds4

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

ethyl 5-bromo-3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]indole-1-carboxylate (PubChem CID 155806234) has the molecular formula C24H18Br2N4O5 and a molecular weight of 602.24 g/mol. Its IUPAC name is ethyl 5-bromo-3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]indole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]indole-1-carboxylate
PubChem CID155806234
Molecular FormulaC24H18Br2N4O5
Molecular Weight602.24 g/mol
Exact Mass599.96
IUPAC Nameethyl 5-bromo-3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]indole-1-carboxylate
SMILESCCOC(=O)n1cc(-c2nonc2-c2cn(C(=O)OCC)c3ccc(Br)cc23)c2cc(Br)ccc21
InChIInChI=1S/C24H18Br2N4O5/c1-3-33-23(31)29-11-17(15-9-13(25)5-7-19(15)29)21-22(28-35-27-21)18-12-30(24(32)34-4-2)20-8-6-14(26)10-16(18)20/h5-12H,3-4H2,1-2H3
InChIKeyIGLRTSFKFNDXTM-UHFFFAOYSA-N
XLogP6.85
TPSA101.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.24
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]indole-1-carboxylate?
The IUPAC name of ethyl 5-bromo-3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]indole-1-carboxylate (CID 155806234) is ethyl 5-bromo-3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]indole-1-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]indole-1-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]indole-1-carboxylate is CCOC(=O)n1cc(-c2nonc2-c2cn(C(=O)OCC)c3ccc(Br)cc23)c2cc(Br)ccc21.
What is the InChIKey of ethyl 5-bromo-3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]indole-1-carboxylate?
The InChIKey is IGLRTSFKFNDXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Br2N4O5/c1-3-33-23(31)29-11-17(15-9-13(25)5-7-19(15)29)21-22(28-35-27-21)18-12-30(24(32)34-4-2)20-8-6-14(26)10-16(18)20/h5-12H,3-4H2,1-2H3.
What are the key properties of ethyl 5-bromo-3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]indole-1-carboxylate?
ethyl 5-bromo-3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]indole-1-carboxylate has a molecular weight of 602.24 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-[4-(5-bromo-1-ethoxycarbonylindol-3-yl)-1,2,5-oxadiazol-3-yl]indole-1-carboxylate is sourced from PubChem (CID 155806234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).