(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

C29H27F9N2O4S — CID 162660086

IUPAC(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
SMILESCC(C)N1C(=O)[C@H](F)C[C@H]1C(=O)N1CC[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/C29H27F9N2O4S/c1-15(2)40-22(14-21(31)24(40)41)25(42)39-12-11-26(45(43,44)19-7-5-18(30)6-8-19)20-9-4-17(13-16(20)3-10-23(26)39)27(32,28(33,34)35)29(36,37)38/h4-9,13,15,21-23H,3,10-12,14H2,1-2H3/t21-,22+,23-,26-/m1/s1
InChIKeyZLVIPALKYFKUPO-ZGXDEKTJSA-N
MW670.59 g/mol
LogP5.68
Rot. Bonds5

About (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

(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 (PubChem CID 162660086) has the molecular formula C29H27F9N2O4S and a molecular weight of 670.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162660086
Molecular FormulaC29H27F9N2O4S
Molecular Weight670.59 g/mol
Exact Mass670.15
IUPAC Name(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
SMILESCC(C)N1C(=O)[C@H](F)C[C@H]1C(=O)N1CC[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/C29H27F9N2O4S/c1-15(2)40-22(14-21(31)24(40)41)25(42)39-12-11-26(45(43,44)19-7-5-18(30)6-8-19)20-9-4-17(13-16(20)3-10-23(26)39)27(32,28(33,34)35)29(36,37)38/h4-9,13,15,21-23H,3,10-12,14H2,1-2H3/t21-,22+,23-,26-/m1/s1
InChIKeyZLVIPALKYFKUPO-ZGXDEKTJSA-N
XLogP5.68
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.59
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 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 503
CID 122678785
US10273259, Example 246
CID 122678788
US10273259, Example 220
CID 122678945
US10273259, Example 863
CID 122679209
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-[(4-fluorophenyl)methyl]pyrrolidin-2-one
CID 162644156
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)N1C(=O)[C@H](F)C[C@H]1C(=O)N1CC[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 (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?
The InChIKey is ZLVIPALKYFKUPO-ZGXDEKTJSA-N. The full InChI is InChI=1S/C29H27F9N2O4S/c1-15(2)40-22(14-21(31)24(40)41)25(42)39-12-11-26(45(43,44)19-7-5-18(30)6-8-19)20-9-4-17(13-16(20)3-10-23(26)39)27(32,28(33,34)35)29(36,37)38/h4-9,13,15,21-23H,3,10-12,14H2,1-2H3/t21-,22+,23-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 670.59 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162660086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).