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

C22H25FINO3S2 — CID 154721999

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

(3aR,9bR)-3-[(R)-tert-butylsulfinyl]-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole (PubChem CID 154721999) has the molecular formula C22H25FINO3S2 and a molecular weight of 561.48 g/mol. Its IUPAC name is (3aR,9bR)-3-[(R)-tert-butylsulfinyl]-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole.

Molecular Properties

• Compound Name: (3aR,9bR)-3-[(R)-tert-butylsulfinyl]-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole
• PubChem CID: 154721999
• Molecular Formula: C22H25FINO3S2
• Molecular Weight: 561.48 g/mol
• Exact Mass: 561.03
• IUPAC Name: (3aR,9bR)-3-[(R)-tert-butylsulfinyl]-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole
• SMILES: CC(C)(C)[S@@](=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(I)cc3CC[C@@H]12
• InChI: InChI=1S/C22H25FINO3S2/c1-21(2,3)29(26)25-13-12-22(30(27,28)18-8-5-16(23)6-9-18)19-10-7-17(24)14-15(19)4-11-20(22)25/h5-10,14,20H,4,11-13H2,1-3H3/t20-,22-,29-/m1/s1
• InChIKey: VWFGYZHULSLNNQ-AXEQZFEOSA-N
• XLogP: 4.58
• TPSA: 54.45 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.48
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-3-[(R)-tert-butylsulfinyl]-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole?

The IUPAC name of (3aR,9bR)-3-[(R)-tert-butylsulfinyl]-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole (CID 154721999) is (3aR,9bR)-3-[(R)-tert-butylsulfinyl]-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole.

What is the SMILES notation for (3aR,9bR)-3-[(R)-tert-butylsulfinyl]-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole?

The canonical SMILES for (3aR,9bR)-3-[(R)-tert-butylsulfinyl]-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole is CC(C)(C)[S@@](=O)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(I)cc3CC[C@@H]12.

What is the InChIKey of (3aR,9bR)-3-[(R)-tert-butylsulfinyl]-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole?

The InChIKey is VWFGYZHULSLNNQ-AXEQZFEOSA-N. The full InChI is InChI=1S/C22H25FINO3S2/c1-21(2,3)29(26)25-13-12-22(30(27,28)18-8-5-16(23)6-9-18)19-10-7-17(24)14-15(19)4-11-20(22)25/h5-10,14,20H,4,11-13H2,1-3H3/t20-,22-,29-/m1/s1.

What are the key properties of (3aR,9bR)-3-[(R)-tert-butylsulfinyl]-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole?

(3aR,9bR)-3-[(R)-tert-butylsulfinyl]-9b-(4-fluorophenyl)sulfonyl-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)-3-[(R)-tert-butylsulfinyl]-9b-(4-fluorophenyl)sulfonyl-7-iodo-2,3a,4,5-tetrahydro-1H-benzo[e]indole is sourced from PubChem (CID 154721999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).