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

C24H24ClF8NO2S — CID 122669148

IUPAC9b-(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
SMILESCC(C)c1cc(S(=O)(=O)C23CCNC2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)ccc1F.Cl
InChIInChI=1S/C24H23F8NO2S.ClH/c1-13(2)17-12-16(5-7-19(17)25)36(34,35)21-9-10-33-20(21)8-3-14-11-15(4-6-18(14)21)22(26,23(27,28)29)24(30,31)32;/h4-7,11-13,20,33H,3,8-10H2,1-2H3;1H
InChIKeyXXLAVWMIIFFGLR-UHFFFAOYSA-N
MW577.97 g/mol
LogP6.64
Rot. Bonds4

About 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

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 (PubChem CID 122669148) has the molecular formula C24H24ClF8NO2S and a molecular weight of 577.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9b-(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
PubChem CID122669148
Molecular FormulaC24H24ClF8NO2S
Molecular Weight577.97 g/mol
Exact Mass577.11
IUPAC Name9b-(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
SMILESCC(C)c1cc(S(=O)(=O)C23CCNC2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)ccc1F.Cl
InChIInChI=1S/C24H23F8NO2S.ClH/c1-13(2)17-12-16(5-7-19(17)25)36(34,35)21-9-10-33-20(21)8-3-14-11-15(4-6-18(14)21)22(26,23(27,28)29)24(30,31)32;/h4-7,11-13,20,33H,3,8-10H2,1-2H3;1H
InChIKeyXXLAVWMIIFFGLR-UHFFFAOYSA-N
XLogP6.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.97
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10273259, Example 6
CID 122669042
US10273259, Example 721
CID 122669065
US10273259, Example 722
CID 122669125
US10273259, Example 636
CID 122669211
US10273259, Example 760
CID 122669220
US10273259, Example 788
CID 122669246
US10273259, Example 426
CID 122678520
US10273259, Example 284
CID 122678543
US10273259, Example 434
CID 122678651
US10273259, Example 449
CID 122678658
US10273259, Example 443
CID 122678665
US10273259, Example 665
CID 122678686

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1cc(S(=O)(=O)C23CCNC2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)ccc1F.Cl.
What is the InChIKey of 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?
The InChIKey is XXLAVWMIIFFGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F8NO2S.ClH/c1-13(2)17-12-16(5-7-19(17)25)36(34,35)21-9-10-33-20(21)8-3-14-11-15(4-6-18(14)21)22(26,23(27,28)29)24(30,31)32;/h4-7,11-13,20,33H,3,8-10H2,1-2H3;1H.
What are the key properties of 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?
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 has a molecular weight of 577.97 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122669148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).