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

C24H23ClF7NO2S — CID 122669048

IUPAC9b-(4-cyclopropylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride
SMILESCl.O=S(=O)(c1ccc(C2CC2)cc1)C12CCNC1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C24H22F7NO2S.ClH/c25-22(23(26,27)28,24(29,30)31)17-6-9-19-16(13-17)5-10-20-21(19,11-12-32-20)35(33,34)18-7-3-15(4-8-18)14-1-2-14;/h3-4,6-9,13-14,20,32H,1-2,5,10-12H2;1H
InChIKeyZHDSUPVUQZSLAS-UHFFFAOYSA-N
MW557.96 g/mol
LogP6.25
Rot. Bonds4

About 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

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 (PubChem CID 122669048) has the molecular formula C24H23ClF7NO2S and a molecular weight of 557.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9b-(4-cyclopropylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride
PubChem CID122669048
Molecular FormulaC24H23ClF7NO2S
Molecular Weight557.96 g/mol
Exact Mass557.10
IUPAC Name9b-(4-cyclopropylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride
SMILESCl.O=S(=O)(c1ccc(C2CC2)cc1)C12CCNC1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C24H22F7NO2S.ClH/c25-22(23(26,27)28,24(29,30)31)17-6-9-19-16(13-17)5-10-20-21(19,11-12-32-20)35(33,34)18-7-3-15(4-8-18)14-1-2-14;/h3-4,6-9,13-14,20,32H,1-2,5,10-12H2;1H
InChIKeyZHDSUPVUQZSLAS-UHFFFAOYSA-N
XLogP6.25
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.96
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

US10273259, Example 6
CID 122669042
US10273259, Example 721
CID 122669065
US10273259, Example 636
CID 122669211
US10273259, Example 788
CID 122669246
US10273259, Example 744
CID 122678916
US10273259, Example 745
CID 122678919
US10273259, Example 428
CID 122679152
US10273259, Example 723
CID 122679257
US10273259, Example 729
CID 122679266
US10273259, Example 746
CID 145995610
US10273259, Example 751
CID 145995613
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.O=S(=O)(c1ccc(C2CC2)cc1)C12CCNC1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12.
What is the InChIKey of 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?
The InChIKey is ZHDSUPVUQZSLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F7NO2S.ClH/c25-22(23(26,27)28,24(29,30)31)17-6-9-19-16(13-17)5-10-20-21(19,11-12-32-20)35(33,34)18-7-3-15(4-8-18)14-1-2-14;/h3-4,6-9,13-14,20,32H,1-2,5,10-12H2;1H.
What are the key properties of 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?
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 has a molecular weight of 557.96 g/mol, XLogP of 6.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122669048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).