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

C24H23F8NO2S — CID 122669149

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
SMILESCC(C)c1cc(S(=O)(=O)C23CCNC2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)ccc1F
InChIInChI=1S/C24H23F8NO2S/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
InChIKeyMYRYWDRQWYAXTA-UHFFFAOYSA-N
MW541.50 g/mol
LogP6.22
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

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 (PubChem CID 122669149) has the molecular formula C24H23F8NO2S and a molecular weight of 541.50 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.

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
PubChem CID122669149
Molecular FormulaC24H23F8NO2S
Molecular Weight541.50 g/mol
Exact Mass541.13
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
SMILESCC(C)c1cc(S(=O)(=O)C23CCNC2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)ccc1F
InChIInChI=1S/C24H23F8NO2S/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
InChIKeyMYRYWDRQWYAXTA-UHFFFAOYSA-N
XLogP6.22
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.50
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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?
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 (CID 122669149) 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.
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?
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 is CC(C)c1cc(S(=O)(=O)C23CCNC2CCc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc23)ccc1F.
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?
The InChIKey is MYRYWDRQWYAXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F8NO2S/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.
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?
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 has a molecular weight of 541.50 g/mol, XLogP of 6.22, 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 is sourced from PubChem (CID 122669149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).