ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-7-yl]propanoate

C25H27ClN4O4 — CID 67286325

IUPACethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-7-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2noc(-c3cnc(OC(C)C)c(Cl)c3)n2)c2ccn(CC)c12
InChIInChI=1S/C25H27ClN4O4/c1-5-30-12-11-18-19(9-7-16(22(18)30)8-10-21(31)32-6-2)23-28-24(34-29-23)17-13-20(26)25(27-14-17)33-15(3)4/h7,9,11-15H,5-6,8,10H2,1-4H3
InChIKeyPTSDHDSHESGYKD-UHFFFAOYSA-N
MW482.97 g/mol
LogP5.71
Rot. Bonds9

About ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-7-yl]propanoate

ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-7-yl]propanoate (PubChem CID 67286325) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-7-yl]propanoate
PubChem CID67286325
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC Nameethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-7-yl]propanoate
SMILESCCOC(=O)CCc1ccc(-c2noc(-c3cnc(OC(C)C)c(Cl)c3)n2)c2ccn(CC)c12
InChIInChI=1S/C25H27ClN4O4/c1-5-30-12-11-18-19(9-7-16(22(18)30)8-10-21(31)32-6-2)23-28-24(34-29-23)17-13-20(26)25(27-14-17)33-15(3)4/h7,9,11-15H,5-6,8,10H2,1-4H3
InChIKeyPTSDHDSHESGYKD-UHFFFAOYSA-N
XLogP5.71
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.97
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-7-yl]propanoate?
The IUPAC name of ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-7-yl]propanoate (CID 67286325) is ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-7-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-7-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-7-yl]propanoate is CCOC(=O)CCc1ccc(-c2noc(-c3cnc(OC(C)C)c(Cl)c3)n2)c2ccn(CC)c12.
What is the InChIKey of ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-7-yl]propanoate?
The InChIKey is PTSDHDSHESGYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-5-30-12-11-18-19(9-7-16(22(18)30)8-10-21(31)32-6-2)23-28-24(34-29-23)17-13-20(26)25(27-14-17)33-15(3)4/h7,9,11-15H,5-6,8,10H2,1-4H3.
What are the key properties of ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-7-yl]propanoate?
ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-7-yl]propanoate has a molecular weight of 482.97 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[5-(5-chloro-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-1-ethylindol-7-yl]propanoate is sourced from PubChem (CID 67286325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).