5-(7-azaspiro[3.5]nonan-2-yl)-3-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-1,2,4-oxadiazole

C26H29N5O — CID 154640078

IUPAC5-(7-azaspiro[3.5]nonan-2-yl)-3-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-1,2,4-oxadiazole
SMILESCCc1c(-c2ccnc(C)c2)[nH]c2ccc(-c3noc(C4CC5(CCNCC5)C4)n3)cc12
InChIInChI=1S/C26H29N5O/c1-3-20-21-13-18(4-5-22(21)29-23(20)17-6-9-28-16(2)12-17)24-30-25(32-31-24)19-14-26(15-19)7-10-27-11-8-26/h4-6,9,12-13,19,27,29H,3,7-8,10-11,14-15H2,1-2H3
InChIKeyIHTKVIAQIODDLS-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.40
Rot. Bonds4

About 5-(7-azaspiro[3.5]nonan-2-yl)-3-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-1,2,4-oxadiazole

5-(7-azaspiro[3.5]nonan-2-yl)-3-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-1,2,4-oxadiazole (PubChem CID 154640078) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is 5-(7-azaspiro[3.5]nonan-2-yl)-3-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(7-azaspiro[3.5]nonan-2-yl)-3-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-1,2,4-oxadiazole
PubChem CID154640078
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC Name5-(7-azaspiro[3.5]nonan-2-yl)-3-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-1,2,4-oxadiazole
SMILESCCc1c(-c2ccnc(C)c2)[nH]c2ccc(-c3noc(C4CC5(CCNCC5)C4)n3)cc12
InChIInChI=1S/C26H29N5O/c1-3-20-21-13-18(4-5-22(21)29-23(20)17-6-9-28-16(2)12-17)24-30-25(32-31-24)19-14-26(15-19)7-10-27-11-8-26/h4-6,9,12-13,19,27,29H,3,7-8,10-11,14-15H2,1-2H3
InChIKeyIHTKVIAQIODDLS-UHFFFAOYSA-N
XLogP5.40
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(7-azaspiro[3.5]nonan-2-yl)-3-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-(7-azaspiro[3.5]nonan-2-yl)-3-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-1,2,4-oxadiazole (CID 154640078) is 5-(7-azaspiro[3.5]nonan-2-yl)-3-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(7-azaspiro[3.5]nonan-2-yl)-3-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(7-azaspiro[3.5]nonan-2-yl)-3-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-1,2,4-oxadiazole is CCc1c(-c2ccnc(C)c2)[nH]c2ccc(-c3noc(C4CC5(CCNCC5)C4)n3)cc12.
What is the InChIKey of 5-(7-azaspiro[3.5]nonan-2-yl)-3-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-1,2,4-oxadiazole?
The InChIKey is IHTKVIAQIODDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O/c1-3-20-21-13-18(4-5-22(21)29-23(20)17-6-9-28-16(2)12-17)24-30-25(32-31-24)19-14-26(15-19)7-10-27-11-8-26/h4-6,9,12-13,19,27,29H,3,7-8,10-11,14-15H2,1-2H3.
What are the key properties of 5-(7-azaspiro[3.5]nonan-2-yl)-3-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-1,2,4-oxadiazole?
5-(7-azaspiro[3.5]nonan-2-yl)-3-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-1,2,4-oxadiazole has a molecular weight of 427.55 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-azaspiro[3.5]nonan-2-yl)-3-[3-ethyl-2-(2-methyl-4-pyridinyl)-1H-indol-5-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 154640078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).