1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone

C27H30F5NO3S — CID 122676409

About 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone

1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone (PubChem CID 122676409) has the molecular formula C27H30F5NO3S and a molecular weight of 543.60 g/mol. Its IUPAC name is 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone.

Molecular Properties

• Compound Name: 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone
• PubChem CID: 122676409
• Molecular Formula: C27H30F5NO3S
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.19
• IUPAC Name: 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone
• SMILES: CC(C)S(=O)(=O)CC(=O)N1CC[C@@]2(Cc3ccc(F)cc3)c3ccc(C(C)(F)C(F)(F)F)cc3CC[C@@H]12
• InChI: InChI=1S/C27H30F5NO3S/c1-17(2)37(35,36)16-24(34)33-13-12-26(15-18-4-8-21(28)9-5-18)22-10-7-20(25(3,29)27(30,31)32)14-19(22)6-11-23(26)33/h4-5,7-10,14,17,23H,6,11-13,15-16H2,1-3H3/t23-,25?,26-/m1/s1
• InChIKey: NDFCOKMCPBBXGN-UVAYFRITSA-N
• XLogP: 5.42
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone?

The IUPAC name of 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone (CID 122676409) is 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone.

What is the SMILES notation for 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone?

The canonical SMILES for 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone is CC(C)S(=O)(=O)CC(=O)N1CC[C@@]2(Cc3ccc(F)cc3)c3ccc(C(C)(F)C(F)(F)F)cc3CC[C@@H]12.

What is the InChIKey of 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone?

The InChIKey is NDFCOKMCPBBXGN-UVAYFRITSA-N. The full InChI is InChI=1S/C27H30F5NO3S/c1-17(2)37(35,36)16-24(34)33-13-12-26(15-18-4-8-21(28)9-5-18)22-10-7-20(25(3,29)27(30,31)32)14-19(22)6-11-23(26)33/h4-5,7-10,14,17,23H,6,11-13,15-16H2,1-3H3/t23-,25?,26-/m1/s1.

What are the key properties of 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone?

1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone has a molecular weight of 543.60 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-propan-2-ylsulfonylethanone is sourced from PubChem (CID 122676409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).