[(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]-cyclohexylmethanone

C28H27F8NO3S — CID 122678913

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]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)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/C28H27F8NO3S/c29-20-8-10-21(11-9-20)41(39,40)25-14-15-37(24(38)17-4-2-1-3-5-17)23(25)13-6-18-16-19(7-12-22(18)25)26(30,27(31,32)33)28(34,35)36/h7-12,16-17,23H,1-6,13-15H2/t23-,25-/m1/s1
InChIKeyJAQLPAODRGTVQT-ILBGXUMGSA-N
MW609.58 g/mol
LogP6.91
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]-cyclohexylmethanone

[(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]-cyclohexylmethanone (PubChem CID 122678913) has the molecular formula C28H27F8NO3S and a molecular weight of 609.58 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]-cyclohexylmethanone.

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]-cyclohexylmethanone
PubChem CID122678913
Molecular FormulaC28H27F8NO3S
Molecular Weight609.58 g/mol
Exact Mass609.16
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]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)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/C28H27F8NO3S/c29-20-8-10-21(11-9-20)41(39,40)25-14-15-37(24(38)17-4-2-1-3-5-17)23(25)13-6-18-16-19(7-12-22(18)25)26(30,27(31,32)33)28(34,35)36/h7-12,16-17,23H,1-6,13-15H2/t23-,25-/m1/s1
InChIKeyJAQLPAODRGTVQT-ILBGXUMGSA-N
XLogP6.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.58
LogP ≤ 56.91
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]-cyclohexylmethanone 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]-cyclohexylmethanone?
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]-cyclohexylmethanone (CID 122678913) 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]-cyclohexylmethanone.
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]-cyclohexylmethanone?
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]-cyclohexylmethanone is O=C(C1CCCCC1)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 [(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]-cyclohexylmethanone?
The InChIKey is JAQLPAODRGTVQT-ILBGXUMGSA-N. The full InChI is InChI=1S/C28H27F8NO3S/c29-20-8-10-21(11-9-20)41(39,40)25-14-15-37(24(38)17-4-2-1-3-5-17)23(25)13-6-18-16-19(7-12-22(18)25)26(30,27(31,32)33)28(34,35)36/h7-12,16-17,23H,1-6,13-15H2/t23-,25-/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]-cyclohexylmethanone?
[(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]-cyclohexylmethanone has a molecular weight of 609.58 g/mol, XLogP of 6.91, 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]-cyclohexylmethanone is sourced from PubChem (CID 122678913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).