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-cyclopropylacetamide

C26H24F8N2O3S — CID 122678919

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-cyclopropylacetamide
SMILESO=C(CN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)NC1CC1
InChIInChI=1S/C26H24F8N2O3S/c27-17-3-7-19(8-4-17)40(38,39)23-11-12-36(14-22(37)35-18-5-6-18)21(23)10-1-15-13-16(2-9-20(15)23)24(28,25(29,30)31)26(32,33)34/h2-4,7-9,13,18,21H,1,5-6,10-12,14H2,(H,35,37)/t21-,23-/m1/s1
InChIKeyNQPNRPOIPDEHRU-FYYLOGMGSA-N
MW596.54 g/mol
LogP5.08
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-cyclopropylacetamide

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-cyclopropylacetamide (PubChem CID 122678919) has the molecular formula C26H24F8N2O3S and a molecular weight of 596.54 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-cyclopropylacetamide.

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-cyclopropylacetamide
PubChem CID122678919
Molecular FormulaC26H24F8N2O3S
Molecular Weight596.54 g/mol
Exact Mass596.14
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-cyclopropylacetamide
SMILESO=C(CN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)NC1CC1
InChIInChI=1S/C26H24F8N2O3S/c27-17-3-7-19(8-4-17)40(38,39)23-11-12-36(14-22(37)35-18-5-6-18)21(23)10-1-15-13-16(2-9-20(15)23)24(28,25(29,30)31)26(32,33)34/h2-4,7-9,13,18,21H,1,5-6,10-12,14H2,(H,35,37)/t21-,23-/m1/s1
InChIKeyNQPNRPOIPDEHRU-FYYLOGMGSA-N
XLogP5.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.54
LogP ≤ 55.08
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-cyclopropylacetamide with MolForge

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Related Compounds

US10273259, Example 11
CID 122678562
US10273259, Example 13
CID 122678748
US10273259, Example 220
CID 122678945
US10273259, Example 863
CID 122679209
US10435369, Example 185
CID 134491442
US10273259, Example 230
CID 145995590
(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
3-[(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-2-oxopyrrolidin-1-yl]propanenitrile
CID 162651601
(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]-3,3-difluoro-1-(trideuteriomethyl)pyrrolidin-2-one
CID 162653398
(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-propan-2-ylpyrrolidin-2-one
CID 162660086
(3S,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 162664573
US10273259, Example 6
CID 122669042

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-cyclopropylacetamide?
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-cyclopropylacetamide (CID 122678919) 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-cyclopropylacetamide.
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-cyclopropylacetamide?
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-cyclopropylacetamide is O=C(CN1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)NC1CC1.
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-cyclopropylacetamide?
The InChIKey is NQPNRPOIPDEHRU-FYYLOGMGSA-N. The full InChI is InChI=1S/C26H24F8N2O3S/c27-17-3-7-19(8-4-17)40(38,39)23-11-12-36(14-22(37)35-18-5-6-18)21(23)10-1-15-13-16(2-9-20(15)23)24(28,25(29,30)31)26(32,33)34/h2-4,7-9,13,18,21H,1,5-6,10-12,14H2,(H,35,37)/t21-,23-/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-cyclopropylacetamide?
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-cyclopropylacetamide has a molecular weight of 596.54 g/mol, XLogP of 5.08, 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-cyclopropylacetamide is sourced from PubChem (CID 122678919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).