tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylate

C26H23F8NO5S — CID 122669072

About tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylate

tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylate (PubChem CID 122669072) has the molecular formula C26H23F8NO5S and a molecular weight of 613.52 g/mol. Its IUPAC name is tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylate
• PubChem CID: 122669072
• Molecular Formula: C26H23F8NO5S
• Molecular Weight: 613.52 g/mol
• Exact Mass: 613.12
• IUPAC Name: tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C(=O)C[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
• InChI: InChI=1S/C26H23F8NO5S/c1-22(2,3)40-21(37)35-19-11-4-14-12-15(24(28,25(29,30)31)26(32,33)34)5-10-18(14)23(19,13-20(35)36)41(38,39)17-8-6-16(27)7-9-17/h5-10,12,19H,4,11,13H2,1-3H3/t19-,23-/m1/s1
• InChIKey: MRGWWFKFPPNJDP-AUSIDOKSSA-N
• XLogP: 6.27
• TPSA: 80.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.52
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylate?

The IUPAC name of tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylate (CID 122669072) is tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylate.

What is the SMILES notation for tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylate?

The canonical SMILES for tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylate is CC(C)(C)OC(=O)N1C(=O)C[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.

What is the InChIKey of tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylate?

The InChIKey is MRGWWFKFPPNJDP-AUSIDOKSSA-N. The full InChI is InChI=1S/C26H23F8NO5S/c1-22(2,3)40-21(37)35-19-11-4-14-12-15(24(28,25(29,30)31)26(32,33)34)5-10-18(14)23(19,13-20(35)36)41(38,39)17-8-6-16(27)7-9-17/h5-10,12,19H,4,11,13H2,1-3H3/t19-,23-/m1/s1.

What are the key properties of tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylate?

tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylate has a molecular weight of 613.52 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylate is sourced from PubChem (CID 122669072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).