tert-butyl (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoindole-1-carboxylate

C34H32FNO7S2 — CID 50901834

About tert-butyl (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoindole-1-carboxylate

tert-butyl (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoindole-1-carboxylate (PubChem CID 50901834) has the molecular formula C34H32FNO7S2 and a molecular weight of 649.76 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoindole-1-carboxylate
• PubChem CID: 50901834
• Molecular Formula: C34H32FNO7S2
• Molecular Weight: 649.76 g/mol
• Exact Mass: 649.16
• IUPAC Name: tert-butyl (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoindole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C(=O)[C@](Cc2ccc(F)cc2)(CC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc21
• InChI: InChI=1S/C34H32FNO7S2/c1-33(2,3)43-32(38)36-29-17-11-10-16-28(29)34(31(36)37,22-24-18-20-25(35)21-19-24)23-30(44(39,40)26-12-6-4-7-13-26)45(41,42)27-14-8-5-9-15-27/h4-21,30H,22-23H2,1-3H3/t34-/m1/s1
• InChIKey: XTVHVZKUTINBNU-UUWRZZSWSA-N
• XLogP: 6.25
• TPSA: 114.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.76
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoindole-1-carboxylate?

The IUPAC name of tert-butyl (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoindole-1-carboxylate (CID 50901834) is tert-butyl (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoindole-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoindole-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoindole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@](Cc2ccc(F)cc2)(CC(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)c2ccccc21.

What is the InChIKey of tert-butyl (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoindole-1-carboxylate?

The InChIKey is XTVHVZKUTINBNU-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H32FNO7S2/c1-33(2,3)43-32(38)36-29-17-11-10-16-28(29)34(31(36)37,22-24-18-20-25(35)21-19-24)23-30(44(39,40)26-12-6-4-7-13-26)45(41,42)27-14-8-5-9-15-27/h4-21,30H,22-23H2,1-3H3/t34-/m1/s1.

What are the key properties of tert-butyl (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoindole-1-carboxylate?

tert-butyl (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoindole-1-carboxylate has a molecular weight of 649.76 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-3-[2,2-bis(benzenesulfonyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-oxoindole-1-carboxylate is sourced from PubChem (CID 50901834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).