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

C25H22F8N4O2S — CID 139368393

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

(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(3-methyltriazol-4-yl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole (PubChem CID 139368393) has the molecular formula C25H22F8N4O2S and a molecular weight of 594.53 g/mol. Its IUPAC name is (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(3-methyltriazol-4-yl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole.

Molecular Properties

• Compound Name: (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(3-methyltriazol-4-yl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole
• PubChem CID: 139368393
• Molecular Formula: C25H22F8N4O2S
• Molecular Weight: 594.53 g/mol
• Exact Mass: 594.13
• IUPAC Name: (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(3-methyltriazol-4-yl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole
• SMILES: Cn1nncc1CN1CC[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/C25H22F8N4O2S/c1-36-18(13-34-35-36)14-37-11-10-22(40(38,39)19-6-4-17(26)5-7-19)20-8-3-16(12-15(20)2-9-21(22)37)23(27,24(28,29)30)25(31,32)33/h3-8,12-13,21H,2,9-11,14H2,1H3/t21-,22-/m1/s1
• InChIKey: MYOQXJXZHGJOAY-FGZHOGPDSA-N
• XLogP: 5.13
• TPSA: 68.09 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.53
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(3-methyltriazol-4-yl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole (CID 139368393) is (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(3-methyltriazol-4-yl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole.

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

The canonical SMILES for (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(3-methyltriazol-4-yl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole is Cn1nncc1CN1CC[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 (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(3-methyltriazol-4-yl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole?

The InChIKey is MYOQXJXZHGJOAY-FGZHOGPDSA-N. The full InChI is InChI=1S/C25H22F8N4O2S/c1-36-18(13-34-35-36)14-37-11-10-22(40(38,39)19-6-4-17(26)5-7-19)20-8-3-16(12-15(20)2-9-21(22)37)23(27,24(28,29)30)25(31,32)33/h3-8,12-13,21H,2,9-11,14H2,1H3/t21-,22-/m1/s1.

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

(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(3-methyltriazol-4-yl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole has a molecular weight of 594.53 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-[(3-methyltriazol-4-yl)methyl]-2,3a,4,5-tetrahydro-1H-benzo[e]indole is sourced from PubChem (CID 139368393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).