[(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]-[1-(trifluoromethyl)cyclopentyl]methanone

C28H24F11NO3S — CID 122678662

IUPAC[(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]-[1-(trifluoromethyl)cyclopentyl]methanone
SMILESO=C(N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1(C(F)(F)F)CCCC1
InChIInChI=1S/C28H24F11NO3S/c29-18-5-7-19(8-6-18)44(42,43)24-13-14-40(22(41)23(26(31,32)33)11-1-2-12-23)21(24)10-3-16-15-17(4-9-20(16)24)25(30,27(34,35)36)28(37,38)39/h4-9,15,21H,1-3,10-14H2/t21-,24-/m1/s1
InChIKeyVMKQXKDIUXZZDG-ZJSXRUAMSA-N
MW663.55 g/mol
LogP7.45
Rot. Bonds4

About [(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]-[1-(trifluoromethyl)cyclopentyl]methanone

[(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]-[1-(trifluoromethyl)cyclopentyl]methanone (PubChem CID 122678662) has the molecular formula C28H24F11NO3S and a molecular weight of 663.55 g/mol. Its IUPAC name is [(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]-[1-(trifluoromethyl)cyclopentyl]methanone.

Molecular Properties

Compound Name[(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]-[1-(trifluoromethyl)cyclopentyl]methanone
PubChem CID122678662
Molecular FormulaC28H24F11NO3S
Molecular Weight663.55 g/mol
Exact Mass663.13
IUPAC Name[(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]-[1-(trifluoromethyl)cyclopentyl]methanone
SMILESO=C(N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1(C(F)(F)F)CCCC1
InChIInChI=1S/C28H24F11NO3S/c29-18-5-7-19(8-6-18)44(42,43)24-13-14-40(22(41)23(26(31,32)33)11-1-2-12-23)21(24)10-3-16-15-17(4-9-20(16)24)25(30,27(34,35)36)28(37,38)39/h4-9,15,21H,1-3,10-14H2/t21-,24-/m1/s1
InChIKeyVMKQXKDIUXZZDG-ZJSXRUAMSA-N
XLogP7.45
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.55
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(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]-[1-(trifluoromethyl)cyclopentyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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]-[1-(trifluoromethyl)cyclopentyl]methanone?
The IUPAC name of [(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]-[1-(trifluoromethyl)cyclopentyl]methanone (CID 122678662) is [(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]-[1-(trifluoromethyl)cyclopentyl]methanone.
What is the SMILES notation for [(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]-[1-(trifluoromethyl)cyclopentyl]methanone?
The canonical SMILES for [(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]-[1-(trifluoromethyl)cyclopentyl]methanone is O=C(N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1(C(F)(F)F)CCCC1.
What is the InChIKey of [(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]-[1-(trifluoromethyl)cyclopentyl]methanone?
The InChIKey is VMKQXKDIUXZZDG-ZJSXRUAMSA-N. The full InChI is InChI=1S/C28H24F11NO3S/c29-18-5-7-19(8-6-18)44(42,43)24-13-14-40(22(41)23(26(31,32)33)11-1-2-12-23)21(24)10-3-16-15-17(4-9-20(16)24)25(30,27(34,35)36)28(37,38)39/h4-9,15,21H,1-3,10-14H2/t21-,24-/m1/s1.
What are the key properties of [(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]-[1-(trifluoromethyl)cyclopentyl]methanone?
[(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]-[1-(trifluoromethyl)cyclopentyl]methanone has a molecular weight of 663.55 g/mol, XLogP of 7.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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]-[1-(trifluoromethyl)cyclopentyl]methanone is sourced from PubChem (CID 122678662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).