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

C47H50N10O6 — CID 91095558

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

3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]-2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanedioic acid (PubChem CID 91095558) has the molecular formula C47H50N10O6 and a molecular weight of 850.98 g/mol. Its IUPAC name is 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]-2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanedioic acid.

Molecular Properties

• Compound Name: 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]-2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanedioic acid
• PubChem CID: 91095558
• Molecular Formula: C47H50N10O6
• Molecular Weight: 850.98 g/mol
• Exact Mass: 850.39
• IUPAC Name: 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]-2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanedioic acid
• SMILES: CCn1nc(-c2nc(-c3ccc4c(ccn4C(C(=O)O)C(CC(=O)O)n4ccc5c(-c6noc(-c7nn(CC)c8c7CCC(C)(C)C8)n6)cccc54)c3)no2)c2c1CC(C)(C)CC2
• InChI: InChI=1S/C47H50N10O6/c1-7-56-35-24-46(3,4)18-14-30(35)38(50-56)43-48-41(52-62-43)27-12-13-32-26(22-27)16-20-55(32)40(45(60)61)34(23-37(58)59)54-21-17-28-29(10-9-11-33(28)54)42-49-44(63-53-42)39-31-15-19-47(5,6)25-36(31)57(8-2)51-39/h9-13,16-17,20-22,34,40H,7-8,14-15,18-19,23-25H2,1-6H3,(H,58,59)(H,60,61)
• InChIKey: PMOMATATZYEMEE-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 197.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.98
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]-2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanedioic acid?

The IUPAC name of 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]-2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanedioic acid (CID 91095558) is 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]-2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanedioic acid.

What is the SMILES notation for 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]-2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanedioic acid?

The canonical SMILES for 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]-2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanedioic acid is CCn1nc(-c2nc(-c3ccc4c(ccn4C(C(=O)O)C(CC(=O)O)n4ccc5c(-c6noc(-c7nn(CC)c8c7CCC(C)(C)C8)n6)cccc54)c3)no2)c2c1CC(C)(C)CC2.

What is the InChIKey of 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]-2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanedioic acid?

The InChIKey is PMOMATATZYEMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50N10O6/c1-7-56-35-24-46(3,4)18-14-30(35)38(50-56)43-48-41(52-62-43)27-12-13-32-26(22-27)16-20-55(32)40(45(60)61)34(23-37(58)59)54-21-17-28-29(10-9-11-33(28)54)42-49-44(63-53-42)39-31-15-19-47(5,6)25-36(31)57(8-2)51-39/h9-13,16-17,20-22,34,40H,7-8,14-15,18-19,23-25H2,1-6H3,(H,58,59)(H,60,61).

What are the key properties of 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]-2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanedioic acid?

3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]-2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanedioic acid has a molecular weight of 850.98 g/mol, XLogP of 8.83, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]-2-[5-[5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]indol-1-yl]pentanedioic acid is sourced from PubChem (CID 91095558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).