(3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole

C25H25F8NO3S2 — CID 162418852

IUPAC(3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole
SMILESCC(C)(C)[S@@](=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3cc(F)c(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C25H25F8NO3S2/c1-21(2,3)38(35)34-12-11-22(39(36,37)16-7-5-4-6-8-16)17-14-19(26)18(13-15(17)9-10-20(22)34)23(27,24(28,29)30)25(31,32)33/h4-8,13-14,20H,9-12H2,1-3H3/t20-,22-,38-/m1/s1
InChIKeyCASGMLWOJSWADF-IXPUWVQRSA-N
MW603.60 g/mol
LogP6.27
Rot. Bonds4

About (3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole

(3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole (PubChem CID 162418852) has the molecular formula C25H25F8NO3S2 and a molecular weight of 603.60 g/mol. Its IUPAC name is (3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole.

Molecular Properties

Compound Name(3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole
PubChem CID162418852
Molecular FormulaC25H25F8NO3S2
Molecular Weight603.60 g/mol
Exact Mass603.11
IUPAC Name(3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole
SMILESCC(C)(C)[S@@](=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3cc(F)c(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C25H25F8NO3S2/c1-21(2,3)38(35)34-12-11-22(39(36,37)16-7-5-4-6-8-16)17-14-19(26)18(13-15(17)9-10-20(22)34)23(27,24(28,29)30)25(31,32)33/h4-8,13-14,20H,9-12H2,1-3H3/t20-,22-,38-/m1/s1
InChIKeyCASGMLWOJSWADF-IXPUWVQRSA-N
XLogP6.27
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.60
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole with MolForge

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Launch Full Analysis

Related Compounds

US10273259, Example 11
CID 122678562
US10273259, Example 13
CID 122678748
[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[(2S,4S)-2-methyl-1,1-dioxothian-4-yl]methanone
CID 156018895
US10273259, Example 721
CID 122669065
US10273259, Example 722
CID 122669125
US10273259, Example 730
CID 122669192
US10273259, Example 804
CID 122669204
US10273259, Example 636
CID 122669211
US10273259, Example 760
CID 122669220
US10273259, Example 788
CID 122669246
US10273259, Example 828
CID 122669282
US10273259, Example 297
CID 122678457

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole?
The IUPAC name of (3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole (CID 162418852) is (3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole.
What is the SMILES notation for (3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole?
The canonical SMILES for (3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole is CC(C)(C)[S@@](=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3cc(F)c(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of (3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole?
The InChIKey is CASGMLWOJSWADF-IXPUWVQRSA-N. The full InChI is InChI=1S/C25H25F8NO3S2/c1-21(2,3)38(35)34-12-11-22(39(36,37)16-7-5-4-6-8-16)17-14-19(26)18(13-15(17)9-10-20(22)34)23(27,24(28,29)30)25(31,32)33/h4-8,13-14,20H,9-12H2,1-3H3/t20-,22-,38-/m1/s1.
What are the key properties of (3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole?
(3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole has a molecular weight of 603.60 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole is sourced from PubChem (CID 162418852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).