(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole

C21H17F8NO2S — CID 122669162

IUPAC(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
SMILESO=S(=O)(c1ccc(F)cc1)[C@@]12CCN[C@@H]1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C21H17F8NO2S/c22-14-3-5-15(6-4-14)33(31,32)18-9-10-30-17(18)8-1-12-11-13(2-7-16(12)18)19(23,20(24,25)26)21(27,28)29/h2-7,11,17,30H,1,8-10H2/t17-,18-/m1/s1
InChIKeyNIHMIXHBZYRRTK-QZTJIDSGSA-N
MW499.42 g/mol
LogP5.09
Rot. Bonds3

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

(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole (PubChem CID 122669162) has the molecular formula C21H17F8NO2S and a molecular weight of 499.42 g/mol. Its IUPAC name is (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
PubChem CID122669162
Molecular FormulaC21H17F8NO2S
Molecular Weight499.42 g/mol
Exact Mass499.09
IUPAC Name(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
SMILESO=S(=O)(c1ccc(F)cc1)[C@@]12CCN[C@@H]1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C21H17F8NO2S/c22-14-3-5-15(6-4-14)33(31,32)18-9-10-30-17(18)8-1-12-11-13(2-7-16(12)18)19(23,20(24,25)26)21(27,28)29/h2-7,11,17,30H,1,8-10H2/t17-,18-/m1/s1
InChIKeyNIHMIXHBZYRRTK-QZTJIDSGSA-N
XLogP5.09
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.42
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole with MolForge

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Related Compounds

US10273259, Example 6
CID 122669042
US10273259, Example 721
CID 122669065
US10273259, Example 802
CID 122669102
US10273259, Example 722
CID 122669125
US10273259, Example 730
CID 122669192
US10273259, Example 636
CID 122669211
US10273259, Example 760
CID 122669220
US10273259, Example 788
CID 122669246
US10273259, Example 426
CID 122678520
US10273259, Example 284
CID 122678543
US10273259, Example 434
CID 122678651
US10273259, Example 436
CID 122678655

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)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The IUPAC name of (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole (CID 122669162) is (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[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)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The canonical SMILES for (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole is O=S(=O)(c1ccc(F)cc1)[C@@]12CCN[C@@H]1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12.
What is the InChIKey of (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The InChIKey is NIHMIXHBZYRRTK-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H17F8NO2S/c22-14-3-5-15(6-4-14)33(31,32)18-9-10-30-17(18)8-1-12-11-13(2-7-16(12)18)19(23,20(24,25)26)21(27,28)29/h2-7,11,17,30H,1,8-10H2/t17-,18-/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)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole has a molecular weight of 499.42 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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)-1,2,3,3a,4,5-hexahydrobenzo[e]indole is sourced from PubChem (CID 122669162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).