ethyl 5-[3-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]indol-1-yl]pentanoate

C28H27N3O3 — CID 10297830

IUPACethyl 5-[3-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]indol-1-yl]pentanoate
SMILESCCOC(=O)CCCCn1cc(-c2nc(Cc3ccc4ccccc4c3)no2)c2ccccc21
InChIInChI=1S/C28H27N3O3/c1-2-33-27(32)13-7-8-16-31-19-24(23-11-5-6-12-25(23)31)28-29-26(30-34-28)18-20-14-15-21-9-3-4-10-22(21)17-20/h3-6,9-12,14-15,17,19H,2,7-8,13,16,18H2,1H3
InChIKeyJPDLIXGMALSOMP-UHFFFAOYSA-N
MW453.54 g/mol
LogP6.17
Rot. Bonds9

About ethyl 5-[3-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]indol-1-yl]pentanoate

ethyl 5-[3-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]indol-1-yl]pentanoate (PubChem CID 10297830) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl 5-[3-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]indol-1-yl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[3-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]indol-1-yl]pentanoate
PubChem CID10297830
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Nameethyl 5-[3-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]indol-1-yl]pentanoate
SMILESCCOC(=O)CCCCn1cc(-c2nc(Cc3ccc4ccccc4c3)no2)c2ccccc21
InChIInChI=1S/C28H27N3O3/c1-2-33-27(32)13-7-8-16-31-19-24(23-11-5-6-12-25(23)31)28-29-26(30-34-28)18-20-14-15-21-9-3-4-10-22(21)17-20/h3-6,9-12,14-15,17,19H,2,7-8,13,16,18H2,1H3
InChIKeyJPDLIXGMALSOMP-UHFFFAOYSA-N
XLogP6.17
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]indol-1-yl]pentanoate?
The IUPAC name of ethyl 5-[3-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]indol-1-yl]pentanoate (CID 10297830) is ethyl 5-[3-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]indol-1-yl]pentanoate.
What is the SMILES notation for ethyl 5-[3-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]indol-1-yl]pentanoate?
The canonical SMILES for ethyl 5-[3-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]indol-1-yl]pentanoate is CCOC(=O)CCCCn1cc(-c2nc(Cc3ccc4ccccc4c3)no2)c2ccccc21.
What is the InChIKey of ethyl 5-[3-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]indol-1-yl]pentanoate?
The InChIKey is JPDLIXGMALSOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-2-33-27(32)13-7-8-16-31-19-24(23-11-5-6-12-25(23)31)28-29-26(30-34-28)18-20-14-15-21-9-3-4-10-22(21)17-20/h3-6,9-12,14-15,17,19H,2,7-8,13,16,18H2,1H3.
What are the key properties of ethyl 5-[3-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]indol-1-yl]pentanoate?
ethyl 5-[3-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]indol-1-yl]pentanoate has a molecular weight of 453.54 g/mol, XLogP of 6.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[3-(naphthalen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]indol-1-yl]pentanoate is sourced from PubChem (CID 10297830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).