[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(3-fluoro-3-iodocyclobutyl)methanone

C26H21F8I2NO3S — CID 122680854

IUPAC[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(3-fluoro-3-iodocyclobutyl)methanone
SMILESO=C(C1CC(F)(I)C1)N1CC[C@@]2(S(=O)(=O)c3ccc(I)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C26H21F8I2NO3S/c27-22(36)12-15(13-22)21(38)37-10-9-23(41(39,40)18-5-3-17(35)4-6-18)19-7-2-16(11-14(19)1-8-20(23)37)24(28,25(29,30)31)26(32,33)34/h2-7,11,15,20H,1,8-10,12-13H2/t15?,20-,22?,23-/m1/s1
InChIKeyXTZLDUBABMKWBN-POVVUFBQSA-N
MW833.32 g/mol
LogP7.31
Rot. Bonds4

About [(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(3-fluoro-3-iodocyclobutyl)methanone

[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(3-fluoro-3-iodocyclobutyl)methanone (PubChem CID 122680854) has the molecular formula C26H21F8I2NO3S and a molecular weight of 833.32 g/mol. Its IUPAC name is [(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(3-fluoro-3-iodocyclobutyl)methanone.

Molecular Properties

Compound Name[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(3-fluoro-3-iodocyclobutyl)methanone
PubChem CID122680854
Molecular FormulaC26H21F8I2NO3S
Molecular Weight833.32 g/mol
Exact Mass832.92
IUPAC Name[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(3-fluoro-3-iodocyclobutyl)methanone
SMILESO=C(C1CC(F)(I)C1)N1CC[C@@]2(S(=O)(=O)c3ccc(I)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C26H21F8I2NO3S/c27-22(36)12-15(13-22)21(38)37-10-9-23(41(39,40)18-5-3-17(35)4-6-18)19-7-2-16(11-14(19)1-8-20(23)37)24(28,25(29,30)31)26(32,33)34/h2-7,11,15,20H,1,8-10,12-13H2/t15?,20-,22?,23-/m1/s1
InChIKeyXTZLDUBABMKWBN-POVVUFBQSA-N
XLogP7.31
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.32
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(3-fluoro-3-iodocyclobutyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-cyclobutylmethanone
CID 122680727
[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxycyclohexyl)methanone
CID 122680703
[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methanone
CID 122680857
(2S)-1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-hydroxy-2-iodopropan-1-one
CID 122680795
6-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]spiro[3.3]heptane-2-carboxylic acid
CID 122678519
[(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]-(4-hydroxycyclohexyl)methanone
CID 122678619
[9b-(3,4-dimethylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(7-hydroxyspiro[3.5]nonan-2-yl)methanone
CID 162597503
[(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]-(1,1-dioxothian-4-yl)methanone
CID 122678562
4-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-[4-(2-hydroxypropan-2-yl)phenyl]sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]cyclohexane-1-carboxylic acid
CID 122678674
[9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-ethylcyclohexyl)methanone
CID 145184214
1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-(1-acetylazetidin-3-yl)ethanone
CID 122680723
(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-phenyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole
CID 122680770

Frequently Asked Questions

What is the IUPAC name of [(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(3-fluoro-3-iodocyclobutyl)methanone?
The IUPAC name of [(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(3-fluoro-3-iodocyclobutyl)methanone (CID 122680854) is [(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(3-fluoro-3-iodocyclobutyl)methanone.
What is the SMILES notation for [(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(3-fluoro-3-iodocyclobutyl)methanone?
The canonical SMILES for [(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(3-fluoro-3-iodocyclobutyl)methanone is O=C(C1CC(F)(I)C1)N1CC[C@@]2(S(=O)(=O)c3ccc(I)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of [(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(3-fluoro-3-iodocyclobutyl)methanone?
The InChIKey is XTZLDUBABMKWBN-POVVUFBQSA-N. The full InChI is InChI=1S/C26H21F8I2NO3S/c27-22(36)12-15(13-22)21(38)37-10-9-23(41(39,40)18-5-3-17(35)4-6-18)19-7-2-16(11-14(19)1-8-20(23)37)24(28,25(29,30)31)26(32,33)34/h2-7,11,15,20H,1,8-10,12-13H2/t15?,20-,22?,23-/m1/s1.
What are the key properties of [(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(3-fluoro-3-iodocyclobutyl)methanone?
[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(3-fluoro-3-iodocyclobutyl)methanone has a molecular weight of 833.32 g/mol, XLogP of 7.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(3-fluoro-3-iodocyclobutyl)methanone is sourced from PubChem (CID 122680854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).