(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrobenzo[e]indole

C18H17FINO2S — CID 162411534

IUPAC(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrobenzo[e]indole
SMILESO=S(=O)(c1ccc(F)cc1)[C@@]12CCN[C@@H]1CCc1cc(I)ccc12
InChIInChI=1S/C18H17FINO2S/c19-13-2-5-15(6-3-13)24(22,23)18-9-10-21-17(18)8-1-12-11-14(20)4-7-16(12)18/h2-7,11,17,21H,1,8-10H2/t17-,18-/m1/s1
InChIKeyOFYJRYCLKITWES-QZTJIDSGSA-N
MW457.31 g/mol
LogP3.41
Rot. Bonds2

About (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrobenzo[e]indole

(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrobenzo[e]indole (PubChem CID 162411534) has the molecular formula C18H17FINO2S and a molecular weight of 457.31 g/mol. Its IUPAC name is (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrobenzo[e]indole
PubChem CID162411534
Molecular FormulaC18H17FINO2S
Molecular Weight457.31 g/mol
Exact Mass457.00
IUPAC Name(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrobenzo[e]indole
SMILESO=S(=O)(c1ccc(F)cc1)[C@@]12CCN[C@@H]1CCc1cc(I)ccc12
InChIInChI=1S/C18H17FINO2S/c19-13-2-5-15(6-3-13)24(22,23)18-9-10-21-17(18)8-1-12-11-14(20)4-7-16(12)18/h2-7,11,17,21H,1,8-10H2/t17-,18-/m1/s1
InChIKeyOFYJRYCLKITWES-QZTJIDSGSA-N
XLogP3.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

US10273259, Example 636
CID 122669211
US10273259, Example 788
CID 122669246
(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 122669162
tert-Butyl (3aR,9bR)-9b-((4-fluorophenyl)sulfonyl)-7-iodo-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carboxylate
CID 122669206
(3aR,9bR)-9b-(benzenesulfonyl)-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 146257126
(3aR,9bR)-3-[(R)-tert-butylsulfinyl]-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole
CID 154721999
(3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole
CID 162418851
(3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole
CID 162418852
(9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride
CID 177853146
9b-(4-Cyclopropylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride
CID 122669048
9b-(4-Cyclopropylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 122669049
9b-(4-fluorophenyl)sulfonyl-7-iodo-3,3a,4,5-tetrahydro-1H-benzo[e]indol-2-one
CID 122669090

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The IUPAC name of (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrobenzo[e]indole (CID 162411534) is (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrobenzo[e]indole.
What is the SMILES notation for (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The canonical SMILES for (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrobenzo[e]indole is O=S(=O)(c1ccc(F)cc1)[C@@]12CCN[C@@H]1CCc1cc(I)ccc12.
What is the InChIKey of (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The InChIKey is OFYJRYCLKITWES-QZTJIDSGSA-N. The full InChI is InChI=1S/C18H17FINO2S/c19-13-2-5-15(6-3-13)24(22,23)18-9-10-21-17(18)8-1-12-11-14(20)4-7-16(12)18/h2-7,11,17,21H,1,8-10H2/t17-,18-/m1/s1.
What are the key properties of (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrobenzo[e]indole has a molecular weight of 457.31 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrobenzo[e]indole is sourced from PubChem (CID 162411534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).