ethyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate

C26H31N5O3 — CID 58559040

IUPACethyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
SMILESCCOC(=O)CCn1ccc2c(-c3noc(-c4nn(CC)c5c4CCC(C)(C)C5)n3)cccc21
InChIInChI=1S/C26H31N5O3/c1-5-31-21-16-26(3,4)13-10-19(21)23(28-31)25-27-24(29-34-25)18-8-7-9-20-17(18)11-14-30(20)15-12-22(32)33-6-2/h7-9,11,14H,5-6,10,12-13,15-16H2,1-4H3
InChIKeyQULZPGYGVWIVCA-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.04
Rot. Bonds7

About ethyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate

ethyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate (PubChem CID 58559040) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is ethyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
PubChem CID58559040
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Nameethyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate
SMILESCCOC(=O)CCn1ccc2c(-c3noc(-c4nn(CC)c5c4CCC(C)(C)C5)n3)cccc21
InChIInChI=1S/C26H31N5O3/c1-5-31-21-16-26(3,4)13-10-19(21)23(28-31)25-27-24(29-34-25)18-8-7-9-20-17(18)11-14-30(20)15-12-22(32)33-6-2/h7-9,11,14H,5-6,10,12-13,15-16H2,1-4H3
InChIKeyQULZPGYGVWIVCA-UHFFFAOYSA-N
XLogP5.04
TPSA87.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.04
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-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate (CID 58559040) is ethyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate is CCOC(=O)CCn1ccc2c(-c3noc(-c4nn(CC)c5c4CCC(C)(C)C5)n3)cccc21.
What is the InChIKey of ethyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate?
The InChIKey is QULZPGYGVWIVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-5-31-21-16-26(3,4)13-10-19(21)23(28-31)25-27-24(29-34-25)18-8-7-9-20-17(18)11-14-30(20)15-12-22(32)33-6-2/h7-9,11,14H,5-6,10,12-13,15-16H2,1-4H3.
What are the key properties of ethyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate?
ethyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate has a molecular weight of 461.57 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]propanoate is sourced from PubChem (CID 58559040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).