(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-pyrimidin-2-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole

C25H19F7IN3O2S — CID 122680872

About (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-pyrimidin-2-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole

(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-pyrimidin-2-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole (PubChem CID 122680872) has the molecular formula C25H19F7IN3O2S and a molecular weight of 685.40 g/mol. Its IUPAC name is (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-pyrimidin-2-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole.

Molecular Properties

• Compound Name: (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-pyrimidin-2-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole
• PubChem CID: 122680872
• Molecular Formula: C25H19F7IN3O2S
• Molecular Weight: 685.40 g/mol
• Exact Mass: 685.01
• IUPAC Name: (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-pyrimidin-2-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole
• SMILES: O=S(=O)(c1ccc(I)cc1)[C@@]12CCN(c3ncccn3)[C@@H]1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12
• InChI: InChI=1S/C25H19F7IN3O2S/c26-23(24(27,28)29,25(30,31)32)16-3-8-19-15(14-16)2-9-20-22(19,10-13-36(20)21-34-11-1-12-35-21)39(37,38)18-6-4-17(33)5-7-18/h1,3-8,11-12,14,20H,2,9-10,13H2/t20-,22-/m1/s1
• InChIKey: AUDSATDHKUHPAI-IFMALSPDSA-N
• XLogP: 6.26
• TPSA: 63.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.40
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-pyrimidin-2-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole?

The IUPAC name of (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-pyrimidin-2-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole (CID 122680872) is (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-pyrimidin-2-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole.

What is the SMILES notation for (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-pyrimidin-2-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole?

The canonical SMILES for (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-pyrimidin-2-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole is O=S(=O)(c1ccc(I)cc1)[C@@]12CCN(c3ncccn3)[C@@H]1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12.

What is the InChIKey of (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-pyrimidin-2-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole?

The InChIKey is AUDSATDHKUHPAI-IFMALSPDSA-N. The full InChI is InChI=1S/C25H19F7IN3O2S/c26-23(24(27,28)29,25(30,31)32)16-3-8-19-15(14-16)2-9-20-22(19,10-13-36(20)21-34-11-1-12-35-21)39(37,38)18-6-4-17(33)5-7-18/h1,3-8,11-12,14,20H,2,9-10,13H2/t20-,22-/m1/s1.

What are the key properties of (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-pyrimidin-2-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole?

(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-pyrimidin-2-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole has a molecular weight of 685.40 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-pyrimidin-2-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole is sourced from PubChem (CID 122680872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).