ethyl 4-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoate

C25H26BrN3O4 — CID 59318412

IUPACethyl 4-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoate
SMILESCCOC(=O)CCCn1ccc2c(-c3noc(-c4ccc(OC(C)C)c(Br)c4)n3)cccc21
InChIInChI=1S/C25H26BrN3O4/c1-4-31-23(30)9-6-13-29-14-12-18-19(7-5-8-21(18)29)24-27-25(33-28-24)17-10-11-22(20(26)15-17)32-16(2)3/h5,7-8,10-12,14-16H,4,6,9,13H2,1-3H3
InChIKeyJDSFXFGBIBXYGN-UHFFFAOYSA-N
MW512.40 g/mol
LogP6.25
Rot. Bonds9

About ethyl 4-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoate

ethyl 4-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoate (PubChem CID 59318412) has the molecular formula C25H26BrN3O4 and a molecular weight of 512.40 g/mol. Its IUPAC name is ethyl 4-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoate
PubChem CID59318412
Molecular FormulaC25H26BrN3O4
Molecular Weight512.40 g/mol
Exact Mass511.11
IUPAC Nameethyl 4-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoate
SMILESCCOC(=O)CCCn1ccc2c(-c3noc(-c4ccc(OC(C)C)c(Br)c4)n3)cccc21
InChIInChI=1S/C25H26BrN3O4/c1-4-31-23(30)9-6-13-29-14-12-18-19(7-5-8-21(18)29)24-27-25(33-28-24)17-10-11-22(20(26)15-17)32-16(2)3/h5,7-8,10-12,14-16H,4,6,9,13H2,1-3H3
InChIKeyJDSFXFGBIBXYGN-UHFFFAOYSA-N
XLogP6.25
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.40
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoate (CID 59318412) is ethyl 4-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoate is CCOC(=O)CCCn1ccc2c(-c3noc(-c4ccc(OC(C)C)c(Br)c4)n3)cccc21.
What is the InChIKey of ethyl 4-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoate?
The InChIKey is JDSFXFGBIBXYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O4/c1-4-31-23(30)9-6-13-29-14-12-18-19(7-5-8-21(18)29)24-27-25(33-28-24)17-10-11-22(20(26)15-17)32-16(2)3/h5,7-8,10-12,14-16H,4,6,9,13H2,1-3H3.
What are the key properties of ethyl 4-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoate?
ethyl 4-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoate has a molecular weight of 512.40 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[5-(3-bromo-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]indol-1-yl]butanoate is sourced from PubChem (CID 59318412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).