(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]-1-methylpyrrolidin-2-one

C27H24F8N2O4S — CID 122678945

IUPAC(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]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)CC[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/C27H24F8N2O4S/c1-36-20(9-11-22(36)38)23(39)37-13-12-24(42(40,41)18-6-4-17(28)5-7-18)19-8-3-16(14-15(19)2-10-21(24)37)25(29,26(30,31)32)27(33,34)35/h3-8,14,20-21H,2,9-13H2,1H3/t20-,21+,24+/m0/s1
InChIKeySWQNFSBHLVEMAL-YZUZCNPQSA-N
MW624.55 g/mol
LogP4.95
Rot. Bonds4

About (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]-1-methylpyrrolidin-2-one

(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]-1-methylpyrrolidin-2-one (PubChem CID 122678945) has the molecular formula C27H24F8N2O4S and a molecular weight of 624.55 g/mol. Its IUPAC name is (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]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(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]-1-methylpyrrolidin-2-one
PubChem CID122678945
Molecular FormulaC27H24F8N2O4S
Molecular Weight624.55 g/mol
Exact Mass624.13
IUPAC Name(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]-1-methylpyrrolidin-2-one
SMILESCN1C(=O)CC[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/C27H24F8N2O4S/c1-36-20(9-11-22(36)38)23(39)37-13-12-24(42(40,41)18-6-4-17(28)5-7-18)19-8-3-16(14-15(19)2-10-21(24)37)25(29,26(30,31)32)27(33,34)35/h3-8,14,20-21H,2,9-13H2,1H3/t20-,21+,24+/m0/s1
InChIKeySWQNFSBHLVEMAL-YZUZCNPQSA-N
XLogP4.95
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.55
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (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]-1-methylpyrrolidin-2-one?
The IUPAC name of (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]-1-methylpyrrolidin-2-one (CID 122678945) is (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]-1-methylpyrrolidin-2-one.
What is the SMILES notation for (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]-1-methylpyrrolidin-2-one?
The canonical SMILES for (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]-1-methylpyrrolidin-2-one is CN1C(=O)CC[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 (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]-1-methylpyrrolidin-2-one?
The InChIKey is SWQNFSBHLVEMAL-YZUZCNPQSA-N. The full InChI is InChI=1S/C27H24F8N2O4S/c1-36-20(9-11-22(36)38)23(39)37-13-12-24(42(40,41)18-6-4-17(28)5-7-18)19-8-3-16(14-15(19)2-10-21(24)37)25(29,26(30,31)32)27(33,34)35/h3-8,14,20-21H,2,9-13H2,1H3/t20-,21+,24+/m0/s1.
What are the key properties of (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]-1-methylpyrrolidin-2-one?
(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]-1-methylpyrrolidin-2-one has a molecular weight of 624.55 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 122678945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).