2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate

C₂₂H₂₂ClFINO₄S — CID 122680613

About 2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate

2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate (PubChem CID 122680613) has the molecular formula C₂₂H₂₂ClFINO₄S and a molecular weight of 577.84 g/mol. Its IUPAC name is 2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate.

Molecular Properties

• Compound Name: 2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
• PubChem CID: 122680613
• Molecular Formula: C₂₂H₂₂ClFINO₄S
• Molecular Weight: 577.84 g/mol
• Exact Mass: 577.00
• IUPAC Name: 2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
• SMILES: CC(C)(I)OC(=O)N1CCC2(S(=O)(=O)c3cccc(F)c3)c3ccc(Cl)cc3CCC12
• InChI: InChI=1S/C22H22ClFINO4S/c1-21(2,25)30-20(27)26-11-10-22(31(28,29)17-5-3-4-16(24)13-17)18-8-7-15(23)12-14(18)6-9-19(22)26/h3-5,7-8,12-13,19H,6,9-11H2,1-2H3
• InChIKey: KVSUERQYSGLWIL-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 63.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.84
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?

The IUPAC name of 2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate (CID 122680613) is 2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate.

What is the SMILES notation for 2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?

The canonical SMILES for 2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate is CC(C)(I)OC(=O)N1CCC2(S(=O)(=O)c3cccc(F)c3)c3ccc(Cl)cc3CCC12.

What is the InChIKey of 2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?

The InChIKey is KVSUERQYSGLWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFINO4S/c1-21(2,25)30-20(27)26-11-10-22(31(28,29)17-5-3-4-16(24)13-17)18-8-7-15(23)12-14(18)6-9-19(22)26/h3-5,7-8,12-13,19H,6,9-11H2,1-2H3.

What are the key properties of 2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate?

2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate has a molecular weight of 577.84 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate is sourced from PubChem (CID 122680613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122680613 — identifiers, structure, computed properties (public domain)

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