(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

C28H25F9N2O5S — CID 162645392

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-(2-hydroxyethyl)pyrrolidin-2-one
SMILESO=C1[C@H](F)C[C@@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)N1CCO
InChIInChI=1S/C28H25F9N2O5S/c29-17-3-5-18(6-4-17)45(43,44)25-9-10-39(24(42)21-14-20(30)23(41)38(21)11-12-40)22(25)8-1-15-13-16(2-7-19(15)25)26(31,27(32,33)34)28(35,36)37/h2-7,13,20-22,40H,1,8-12,14H2/t20-,21+,22-,25-/m1/s1
InChIKeyOZWSYBBGXBLWCW-WTEVXDJOSA-N
MW672.57 g/mol
LogP4.26
Rot. Bonds6

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-(2-hydroxyethyl)pyrrolidin-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-(2-hydroxyethyl)pyrrolidin-2-one (PubChem CID 162645392) has the molecular formula C28H25F9N2O5S and a molecular weight of 672.57 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-(2-hydroxyethyl)pyrrolidin-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-(2-hydroxyethyl)pyrrolidin-2-one
PubChem CID162645392
Molecular FormulaC28H25F9N2O5S
Molecular Weight672.57 g/mol
Exact Mass672.13
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-(2-hydroxyethyl)pyrrolidin-2-one
SMILESO=C1[C@H](F)C[C@@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)N1CCO
InChIInChI=1S/C28H25F9N2O5S/c29-17-3-5-18(6-4-17)45(43,44)25-9-10-39(24(42)21-14-20(30)23(41)38(21)11-12-40)22(25)8-1-15-13-16(2-7-19(15)25)26(31,27(32,33)34)28(35,36)37/h2-7,13,20-22,40H,1,8-12,14H2/t20-,21+,22-,25-/m1/s1
InChIKeyOZWSYBBGXBLWCW-WTEVXDJOSA-N
XLogP4.26
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.57
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-hydroxyethyl)pyrrolidin-2-one with MolForge

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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-(2-hydroxyethyl)pyrrolidin-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-(2-hydroxyethyl)pyrrolidin-2-one (CID 162645392) 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-(2-hydroxyethyl)pyrrolidin-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-(2-hydroxyethyl)pyrrolidin-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-(2-hydroxyethyl)pyrrolidin-2-one is O=C1[C@H](F)C[C@@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)N1CCO.
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-(2-hydroxyethyl)pyrrolidin-2-one?
The InChIKey is OZWSYBBGXBLWCW-WTEVXDJOSA-N. The full InChI is InChI=1S/C28H25F9N2O5S/c29-17-3-5-18(6-4-17)45(43,44)25-9-10-39(24(42)21-14-20(30)23(41)38(21)11-12-40)22(25)8-1-15-13-16(2-7-19(15)25)26(31,27(32,33)34)28(35,36)37/h2-7,13,20-22,40H,1,8-12,14H2/t20-,21+,22-,25-/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-(2-hydroxyethyl)pyrrolidin-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-(2-hydroxyethyl)pyrrolidin-2-one has a molecular weight of 672.57 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2-hydroxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 162645392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).