9b-(4-cyclopropylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole

C24H22F7NO2S — CID 122669049

IUPAC9b-(4-cyclopropylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
SMILESO=S(=O)(c1ccc(C2CC2)cc1)C12CCNC1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C24H22F7NO2S/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
InChIKeyIKWVAICMQNXWGA-UHFFFAOYSA-N
MW521.50 g/mol
LogP5.83
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

9b-(4-cyclopropylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole (PubChem CID 122669049) has the molecular formula C24H22F7NO2S and a molecular weight of 521.50 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.

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
PubChem CID122669049
Molecular FormulaC24H22F7NO2S
Molecular Weight521.50 g/mol
Exact Mass521.13
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
SMILESO=S(=O)(c1ccc(C2CC2)cc1)C12CCNC1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C24H22F7NO2S/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
InChIKeyIKWVAICMQNXWGA-UHFFFAOYSA-N
XLogP5.83
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.50
LogP ≤ 55.83
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 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 434
CID 122678651
US10273259, Example 665
CID 122678686
US10273259, Example 744
CID 122678916
US10273259, Example 745
CID 122678919
US10273259, Example 424
CID 122678948
US10273259, Example 482
CID 122679018
US10273259, Example 667
CID 122679100
US10273259, Example 736
CID 122679124

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?
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 (CID 122669049) 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.
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?
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 is 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?
The InChIKey is IKWVAICMQNXWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F7NO2S/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.
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?
9b-(4-cyclopropylphenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole has a molecular weight of 521.50 g/mol, XLogP of 5.83, 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 is sourced from PubChem (CID 122669049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).