9b-(4-fluorophenyl)sulfonyl-7-iodo-3,3a,4,5-tetrahydro-1H-benzo[e]indol-2-one

C18H15FINO3S — CID 122669090

IUPAC9b-(4-fluorophenyl)sulfonyl-7-iodo-3,3a,4,5-tetrahydro-1H-benzo[e]indol-2-one
SMILESO=C1CC2(S(=O)(=O)c3ccc(F)cc3)c3ccc(I)cc3CCC2N1
InChIInChI=1S/C18H15FINO3S/c19-12-2-5-14(6-3-12)25(23,24)18-10-17(22)21-16(18)8-1-11-9-13(20)4-7-15(11)18/h2-7,9,16H,1,8,10H2,(H,21,22)
InChIKeyFJHAYOACNLACMQ-UHFFFAOYSA-N
MW471.29 g/mol
LogP2.93
Rot. Bonds2

About 9b-(4-fluorophenyl)sulfonyl-7-iodo-3,3a,4,5-tetrahydro-1H-benzo[e]indol-2-one

9b-(4-fluorophenyl)sulfonyl-7-iodo-3,3a,4,5-tetrahydro-1H-benzo[e]indol-2-one (PubChem CID 122669090) has the molecular formula C18H15FINO3S and a molecular weight of 471.29 g/mol. Its IUPAC name is 9b-(4-fluorophenyl)sulfonyl-7-iodo-3,3a,4,5-tetrahydro-1H-benzo[e]indol-2-one.

Molecular Properties

Compound Name9b-(4-fluorophenyl)sulfonyl-7-iodo-3,3a,4,5-tetrahydro-1H-benzo[e]indol-2-one
PubChem CID122669090
Molecular FormulaC18H15FINO3S
Molecular Weight471.29 g/mol
Exact Mass470.98
IUPAC Name9b-(4-fluorophenyl)sulfonyl-7-iodo-3,3a,4,5-tetrahydro-1H-benzo[e]indol-2-one
SMILESO=C1CC2(S(=O)(=O)c3ccc(F)cc3)c3ccc(I)cc3CCC2N1
InChIInChI=1S/C18H15FINO3S/c19-12-2-5-14(6-3-12)25(23,24)18-10-17(22)21-16(18)8-1-11-9-13(20)4-7-15(11)18/h2-7,9,16H,1,8,10H2,(H,21,22)
InChIKeyFJHAYOACNLACMQ-UHFFFAOYSA-N
XLogP2.93
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.29
LogP ≤ 52.93
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 6
CID 122669042
US10273259, Example 799
CID 122669251
US10273259, Example 284
CID 122678543
US10273259, Example 434
CID 122678651
US10273259, Example 446
CID 122678659
US10273259, Example 442
CID 122678662
US10273259, Example 800
CID 122678818
US10273259, Example 350
CID 122678913
US10273259, Example 744
CID 122678916
US10273259, Example 746
CID 145995610
US10273259, Example 751
CID 145995613
US10273259, Example 753
CID 145995614

Frequently Asked Questions

What is the IUPAC name of 9b-(4-fluorophenyl)sulfonyl-7-iodo-3,3a,4,5-tetrahydro-1H-benzo[e]indol-2-one?
The IUPAC name of 9b-(4-fluorophenyl)sulfonyl-7-iodo-3,3a,4,5-tetrahydro-1H-benzo[e]indol-2-one (CID 122669090) is 9b-(4-fluorophenyl)sulfonyl-7-iodo-3,3a,4,5-tetrahydro-1H-benzo[e]indol-2-one.
What is the SMILES notation for 9b-(4-fluorophenyl)sulfonyl-7-iodo-3,3a,4,5-tetrahydro-1H-benzo[e]indol-2-one?
The canonical SMILES for 9b-(4-fluorophenyl)sulfonyl-7-iodo-3,3a,4,5-tetrahydro-1H-benzo[e]indol-2-one is O=C1CC2(S(=O)(=O)c3ccc(F)cc3)c3ccc(I)cc3CCC2N1.
What is the InChIKey of 9b-(4-fluorophenyl)sulfonyl-7-iodo-3,3a,4,5-tetrahydro-1H-benzo[e]indol-2-one?
The InChIKey is FJHAYOACNLACMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FINO3S/c19-12-2-5-14(6-3-12)25(23,24)18-10-17(22)21-16(18)8-1-11-9-13(20)4-7-15(11)18/h2-7,9,16H,1,8,10H2,(H,21,22).
What are the key properties of 9b-(4-fluorophenyl)sulfonyl-7-iodo-3,3a,4,5-tetrahydro-1H-benzo[e]indol-2-one?
9b-(4-fluorophenyl)sulfonyl-7-iodo-3,3a,4,5-tetrahydro-1H-benzo[e]indol-2-one has a molecular weight of 471.29 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9b-(4-fluorophenyl)sulfonyl-7-iodo-3,3a,4,5-tetrahydro-1H-benzo[e]indol-2-one is sourced from PubChem (CID 122669090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).