1-[(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]-2,2-dimethylpropan-1-one

C26H25F8NO3S — CID 122679150

IUPAC1-[(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]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=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/C26H25F8NO3S/c1-22(2,3)21(36)35-13-12-23(39(37,38)18-8-6-17(27)7-9-18)19-10-5-16(14-15(19)4-11-20(23)35)24(28,25(29,30)31)26(32,33)34/h5-10,14,20H,4,11-13H2,1-3H3/t20-,23-/m1/s1
InChIKeyZDGCIDCRAGIXSY-NFBKMPQASA-N
MW583.54 g/mol
LogP6.38
Rot. Bonds3

About 1-[(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]-2,2-dimethylpropan-1-one

1-[(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]-2,2-dimethylpropan-1-one (PubChem CID 122679150) has the molecular formula C26H25F8NO3S and a molecular weight of 583.54 g/mol. Its IUPAC name is 1-[(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]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(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]-2,2-dimethylpropan-1-one
PubChem CID122679150
Molecular FormulaC26H25F8NO3S
Molecular Weight583.54 g/mol
Exact Mass583.14
IUPAC Name1-[(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]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=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/C26H25F8NO3S/c1-22(2,3)21(36)35-13-12-23(39(37,38)18-8-6-17(27)7-9-18)19-10-5-16(14-15(19)4-11-20(23)35)24(28,25(29,30)31)26(32,33)34/h5-10,14,20H,4,11-13H2,1-3H3/t20-,23-/m1/s1
InChIKeyZDGCIDCRAGIXSY-NFBKMPQASA-N
XLogP6.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.54
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(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]-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(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]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(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]-2,2-dimethylpropan-1-one (CID 122679150) is 1-[(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]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(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]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(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]-2,2-dimethylpropan-1-one is CC(C)(C)C(=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 1-[(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]-2,2-dimethylpropan-1-one?
The InChIKey is ZDGCIDCRAGIXSY-NFBKMPQASA-N. The full InChI is InChI=1S/C26H25F8NO3S/c1-22(2,3)21(36)35-13-12-23(39(37,38)18-8-6-17(27)7-9-18)19-10-5-16(14-15(19)4-11-20(23)35)24(28,25(29,30)31)26(32,33)34/h5-10,14,20H,4,11-13H2,1-3H3/t20-,23-/m1/s1.
What are the key properties of 1-[(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]-2,2-dimethylpropan-1-one?
1-[(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]-2,2-dimethylpropan-1-one has a molecular weight of 583.54 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 122679150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).