(3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole

C22H25FINO3S2 — CID 162418851

IUPAC(3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole
SMILESCC(C)(C)[S@@](=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3cc(F)c(I)cc3CC[C@@H]12
InChIInChI=1S/C22H25FINO3S2/c1-21(2,3)29(26)25-12-11-22(30(27,28)16-7-5-4-6-8-16)17-14-18(23)19(24)13-15(17)9-10-20(22)25/h4-8,13-14,20H,9-12H2,1-3H3/t20-,22-,29-/m1/s1
InChIKeyQVRPGSSAFIRCPP-AXEQZFEOSA-N
MW561.48 g/mol
LogP4.58
Rot. Bonds3

About (3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole

(3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole (PubChem CID 162418851) has the molecular formula C22H25FINO3S2 and a molecular weight of 561.48 g/mol. Its IUPAC name is (3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole.

Molecular Properties

Compound Name(3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole
PubChem CID162418851
Molecular FormulaC22H25FINO3S2
Molecular Weight561.48 g/mol
Exact Mass561.03
IUPAC Name(3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole
SMILESCC(C)(C)[S@@](=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3cc(F)c(I)cc3CC[C@@H]12
InChIInChI=1S/C22H25FINO3S2/c1-21(2,3)29(26)25-12-11-22(30(27,28)16-7-5-4-6-8-16)17-14-18(23)19(24)13-15(17)9-10-20(22)25/h4-8,13-14,20H,9-12H2,1-3H3/t20-,22-,29-/m1/s1
InChIKeyQVRPGSSAFIRCPP-AXEQZFEOSA-N
XLogP4.58
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.48
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole with MolForge

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Launch Full Analysis

Related Compounds

US10273259, Example 788
CID 122669246
US10273259, Example 482
CID 122679018
(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)-9b-(4-fluorophenyl)sulfonyl-7-iodo-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 162411534
(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-(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
7-Tert-butyl-9b-(3-fluorophenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 122669145
9b-(4-Fluoro-3-propan-2-ylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride
CID 122669148
9b-(4-Fluoro-3-propan-2-ylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 122669149

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole?
The IUPAC name of (3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole (CID 162418851) is (3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole.
What is the SMILES notation for (3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole?
The canonical SMILES for (3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole is CC(C)(C)[S@@](=O)N1CC[C@@]2(S(=O)(=O)c3ccccc3)c3cc(F)c(I)cc3CC[C@@H]12.
What is the InChIKey of (3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole?
The InChIKey is QVRPGSSAFIRCPP-AXEQZFEOSA-N. The full InChI is InChI=1S/C22H25FINO3S2/c1-21(2,3)29(26)25-12-11-22(30(27,28)16-7-5-4-6-8-16)17-14-18(23)19(24)13-15(17)9-10-20(22)25/h4-8,13-14,20H,9-12H2,1-3H3/t20-,22-,29-/m1/s1.
What are the key properties of (3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole?
(3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole has a molecular weight of 561.48 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-9b-(benzenesulfonyl)-3-[(R)-tert-butylsulfinyl]-8-fluoro-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole is sourced from PubChem (CID 162418851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).