2-[(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]-N-ethylacetamide

C25H24F8N2O3S — CID 122679124

IUPAC2-[(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]-N-ethylacetamide
SMILESCCNC(=O)CN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C25H24F8N2O3S/c1-2-34-21(36)14-35-12-11-22(39(37,38)18-7-5-17(26)6-8-18)19-9-4-16(13-15(19)3-10-20(22)35)23(27,24(28,29)30)25(31,32)33/h4-9,13,20H,2-3,10-12,14H2,1H3,(H,34,36)/t20-,22-/m1/s1
InChIKeySVQFZYUQQHXZGD-IFMALSPDSA-N
MW584.53 g/mol
LogP4.94
Rot. Bonds6

About 2-[(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]-N-ethylacetamide

2-[(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]-N-ethylacetamide (PubChem CID 122679124) has the molecular formula C25H24F8N2O3S and a molecular weight of 584.53 g/mol. Its IUPAC name is 2-[(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]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(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]-N-ethylacetamide
PubChem CID122679124
Molecular FormulaC25H24F8N2O3S
Molecular Weight584.53 g/mol
Exact Mass584.14
IUPAC Name2-[(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]-N-ethylacetamide
SMILESCCNC(=O)CN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C25H24F8N2O3S/c1-2-34-21(36)14-35-12-11-22(39(37,38)18-7-5-17(26)6-8-18)19-9-4-16(13-15(19)3-10-20(22)35)23(27,24(28,29)30)25(31,32)33/h4-9,13,20H,2-3,10-12,14H2,1H3,(H,34,36)/t20-,22-/m1/s1
InChIKeySVQFZYUQQHXZGD-IFMALSPDSA-N
XLogP4.94
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.53
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(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]-N-ethylacetamide with MolForge

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Related Compounds

(3R,5S)-3-fluoro-5-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-1-(2-hydroxy-2-methylpropyl)pyrrolidin-2-one
CID 155289164
US10273259, Example 11
CID 122678562
US10273259, Example 13
CID 122678748
US10273259, Example 220
CID 122678945
US10273259, Example 863
CID 122679209
US10435369, Example 200
CID 134491327
US10435369, Example 185
CID 134491442
US10435369, Example 197
CID 134491519
US10273259, Example 230
CID 145995590
[(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
(3R,5S)-5-[(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]indole-3-carbonyl]-3-fluoro-1-(2-hydroxyethyl)pyrrolidin-2-one
CID 162645392
(3R,5S)-5-[(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]indole-3-carbonyl]-3-fluoro-1-(trideuteriomethyl)pyrrolidin-2-one
CID 162646277

Frequently Asked Questions

What is the IUPAC name of 2-[(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]-N-ethylacetamide?
The IUPAC name of 2-[(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]-N-ethylacetamide (CID 122679124) is 2-[(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]-N-ethylacetamide.
What is the SMILES notation for 2-[(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]-N-ethylacetamide?
The canonical SMILES for 2-[(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]-N-ethylacetamide is CCNC(=O)CN1CC[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 2-[(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]-N-ethylacetamide?
The InChIKey is SVQFZYUQQHXZGD-IFMALSPDSA-N. The full InChI is InChI=1S/C25H24F8N2O3S/c1-2-34-21(36)14-35-12-11-22(39(37,38)18-7-5-17(26)6-8-18)19-9-4-16(13-15(19)3-10-20(22)35)23(27,24(28,29)30)25(31,32)33/h4-9,13,20H,2-3,10-12,14H2,1H3,(H,34,36)/t20-,22-/m1/s1.
What are the key properties of 2-[(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]-N-ethylacetamide?
2-[(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]-N-ethylacetamide has a molecular weight of 584.53 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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]-N-ethylacetamide is sourced from PubChem (CID 122679124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).