7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole

C22H26FNO2S — CID 122669145

IUPAC7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole
SMILESCC(C)(C)c1ccc2c(c1)CCC1NCCC21S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C22H26FNO2S/c1-21(2,3)16-8-9-19-15(13-16)7-10-20-22(19,11-12-24-20)27(25,26)18-6-4-5-17(23)14-18/h4-6,8-9,13-14,20,24H,7,10-12H2,1-3H3
InChIKeyTTYIYMBIDMPFIK-UHFFFAOYSA-N
MW387.52 g/mol
LogP4.10
Rot. Bonds2

About 7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole

7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole (PubChem CID 122669145) has the molecular formula C22H26FNO2S and a molecular weight of 387.52 g/mol. Its IUPAC name is 7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole
PubChem CID122669145
Molecular FormulaC22H26FNO2S
Molecular Weight387.52 g/mol
Exact Mass387.17
IUPAC Name7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole
SMILESCC(C)(C)c1ccc2c(c1)CCC1NCCC21S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C22H26FNO2S/c1-21(2,3)16-8-9-19-15(13-16)7-10-20-22(19,11-12-24-20)27(25,26)18-6-4-5-17(23)14-18/h4-6,8-9,13-14,20,24H,7,10-12H2,1-3H3
InChIKeyTTYIYMBIDMPFIK-UHFFFAOYSA-N
XLogP4.10
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The IUPAC name of 7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole (CID 122669145) is 7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole.
What is the SMILES notation for 7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The canonical SMILES for 7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole is CC(C)(C)c1ccc2c(c1)CCC1NCCC21S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The InChIKey is TTYIYMBIDMPFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO2S/c1-21(2,3)16-8-9-19-15(13-16)7-10-20-22(19,11-12-24-20)27(25,26)18-6-4-5-17(23)14-18/h4-6,8-9,13-14,20,24H,7,10-12H2,1-3H3.
What are the key properties of 7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole has a molecular weight of 387.52 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-1,2,3,3a,4,5-hexahydrobenzo[e]indole is sourced from PubChem (CID 122669145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).