[(2R)-1-[2-[3-[[2-(4-cyanophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate

C31H27N3O6 — CID 68802886

About [(2R)-1-[2-[3-[[2-(4-cyanophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate

[(2R)-1-[2-[3-[[2-(4-cyanophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate (PubChem CID 68802886) has the molecular formula C31H27N3O6 and a molecular weight of 537.57 g/mol. Its IUPAC name is [(2R)-1-[2-[3-[[2-(4-cyanophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2R)-1-[2-[3-[[2-(4-cyanophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate
• PubChem CID: 68802886
• Molecular Formula: C31H27N3O6
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.19
• IUPAC Name: [(2R)-1-[2-[3-[[2-(4-cyanophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate
• SMILES: Cc1oc(-c2ccc(C#N)cc2)nc1COc1cccc(C(C)(C)C(=O)N2c3ccccc3C[C@H]2OC(=O)O)c1
• InChI: InChI=1S/C31H27N3O6/c1-19-25(33-28(39-19)21-13-11-20(17-32)12-14-21)18-38-24-9-6-8-23(16-24)31(2,3)29(35)34-26-10-5-4-7-22(26)15-27(34)40-30(36)37/h4-14,16,27H,15,18H2,1-3H3,(H,36,37)/t27-/m1/s1
• InChIKey: OTSBPTDNGWKSOZ-HHHXNRCGSA-N
• XLogP: 5.99
• TPSA: 125.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-[3-[[2-(4-cyanophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate?

The IUPAC name of [(2R)-1-[2-[3-[[2-(4-cyanophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate (CID 68802886) is [(2R)-1-[2-[3-[[2-(4-cyanophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate.

What is the SMILES notation for [(2R)-1-[2-[3-[[2-(4-cyanophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate?

The canonical SMILES for [(2R)-1-[2-[3-[[2-(4-cyanophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate is Cc1oc(-c2ccc(C#N)cc2)nc1COc1cccc(C(C)(C)C(=O)N2c3ccccc3C[C@H]2OC(=O)O)c1.

What is the InChIKey of [(2R)-1-[2-[3-[[2-(4-cyanophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate?

The InChIKey is OTSBPTDNGWKSOZ-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H27N3O6/c1-19-25(33-28(39-19)21-13-11-20(17-32)12-14-21)18-38-24-9-6-8-23(16-24)31(2,3)29(35)34-26-10-5-4-7-22(26)15-27(34)40-30(36)37/h4-14,16,27H,15,18H2,1-3H3,(H,36,37)/t27-/m1/s1.

What are the key properties of [(2R)-1-[2-[3-[[2-(4-cyanophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate?

[(2R)-1-[2-[3-[[2-(4-cyanophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate has a molecular weight of 537.57 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-[3-[[2-(4-cyanophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]-2-methylpropanoyl]-2,3-dihydroindol-2-yl] hydrogen carbonate is sourced from PubChem (CID 68802886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).