(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-hydroxy-1-methylpyrrolidin-2-one

C27H24F8N2O5S — CID 122678788

IUPAC(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-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1C(=O)[C@@H](O)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/C27H24F8N2O5S/c1-36-19(13-20(38)23(36)40)22(39)37-11-10-24(43(41,42)17-6-4-16(28)5-7-17)18-8-3-15(12-14(18)2-9-21(24)37)25(29,26(30,31)32)27(33,34)35/h3-8,12,19-21,38H,2,9-11,13H2,1H3/t19-,20-,21+,24+/m0/s1
InChIKeyKAKUQEOIEAWDFB-VMIIQTFKSA-N
MW640.55 g/mol
LogP3.92
Rot. Bonds4

About (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-hydroxy-1-methylpyrrolidin-2-one

(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-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 122678788) has the molecular formula C27H24F8N2O5S and a molecular weight of 640.55 g/mol. Its IUPAC name is (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-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(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-hydroxy-1-methylpyrrolidin-2-one
PubChem CID122678788
Molecular FormulaC27H24F8N2O5S
Molecular Weight640.55 g/mol
Exact Mass640.13
IUPAC Name(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-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1C(=O)[C@@H](O)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/C27H24F8N2O5S/c1-36-19(13-20(38)23(36)40)22(39)37-11-10-24(43(41,42)17-6-4-16(28)5-7-17)18-8-3-15(12-14(18)2-9-21(24)37)25(29,26(30,31)32)27(33,34)35/h3-8,12,19-21,38H,2,9-11,13H2,1H3/t19-,20-,21+,24+/m0/s1
InChIKeyKAKUQEOIEAWDFB-VMIIQTFKSA-N
XLogP3.92
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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-hydroxy-1-methylpyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (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-hydroxy-1-methylpyrrolidin-2-one (CID 122678788) is (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-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (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-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (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-hydroxy-1-methylpyrrolidin-2-one is CN1C(=O)[C@@H](O)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 (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-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is KAKUQEOIEAWDFB-VMIIQTFKSA-N. The full InChI is InChI=1S/C27H24F8N2O5S/c1-36-19(13-20(38)23(36)40)22(39)37-11-10-24(43(41,42)17-6-4-16(28)5-7-17)18-8-3-15(12-14(18)2-9-21(24)37)25(29,26(30,31)32)27(33,34)35/h3-8,12,19-21,38H,2,9-11,13H2,1H3/t19-,20-,21+,24+/m0/s1.
What are the key properties of (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-hydroxy-1-methylpyrrolidin-2-one?
(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-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 640.55 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 122678788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).