tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]sulfonylpropanoate

C27H36N4O5S — CID 58559014

About tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]sulfonylpropanoate

tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]sulfonylpropanoate (PubChem CID 58559014) has the molecular formula C27H36N4O5S and a molecular weight of 528.68 g/mol. Its IUPAC name is tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]sulfonylpropanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]sulfonylpropanoate
• PubChem CID: 58559014
• Molecular Formula: C27H36N4O5S
• Molecular Weight: 528.68 g/mol
• Exact Mass: 528.24
• IUPAC Name: tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]sulfonylpropanoate
• SMILES: CCn1nc(-c2nc(-c3ccc(S(=O)(=O)CCC(=O)OC(C)(C)C)cc3C)no2)c2c1CC(C)(C)CC2
• InChI: InChI=1S/C27H36N4O5S/c1-8-31-21-16-27(6,7)13-11-20(21)23(29-31)25-28-24(30-36-25)19-10-9-18(15-17(19)2)37(33,34)14-12-22(32)35-26(3,4)5/h9-10,15H,8,11-14,16H2,1-7H3
• InChIKey: RTIDGLWDJRHEPE-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 117.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.68
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]sulfonylpropanoate?

The IUPAC name of tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]sulfonylpropanoate (CID 58559014) is tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]sulfonylpropanoate.

What is the SMILES notation for tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]sulfonylpropanoate?

The canonical SMILES for tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]sulfonylpropanoate is CCn1nc(-c2nc(-c3ccc(S(=O)(=O)CCC(=O)OC(C)(C)C)cc3C)no2)c2c1CC(C)(C)CC2.

What is the InChIKey of tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]sulfonylpropanoate?

The InChIKey is RTIDGLWDJRHEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O5S/c1-8-31-21-16-27(6,7)13-11-20(21)23(29-31)25-28-24(30-36-25)19-10-9-18(15-17(19)2)37(33,34)14-12-22(32)35-26(3,4)5/h9-10,15H,8,11-14,16H2,1-7H3.

What are the key properties of tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]sulfonylpropanoate?

tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]sulfonylpropanoate has a molecular weight of 528.68 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]-3-methylphenyl]sulfonylpropanoate is sourced from PubChem (CID 58559014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).