1-[7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2,2,2-trifluoroethanone

C24H25F4NO3S — CID 122675974

IUPAC1-[7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1ccc2c(c1)CCC1N(C(=O)C(F)(F)F)CCC21S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C24H25F4NO3S/c1-22(2,3)16-8-9-19-15(13-16)7-10-20-23(19,11-12-29(20)21(30)24(26,27)28)33(31,32)18-6-4-5-17(25)14-18/h4-6,8-9,13-14,20H,7,10-12H2,1-3H3
InChIKeyXLEPGPBUDUHJEF-UHFFFAOYSA-N
MW483.53 g/mol
LogP4.90
Rot. Bonds2

About 1-[7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2,2,2-trifluoroethanone

1-[7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2,2,2-trifluoroethanone (PubChem CID 122675974) has the molecular formula C24H25F4NO3S and a molecular weight of 483.53 g/mol. Its IUPAC name is 1-[7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2,2,2-trifluoroethanone
PubChem CID122675974
Molecular FormulaC24H25F4NO3S
Molecular Weight483.53 g/mol
Exact Mass483.15
IUPAC Name1-[7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1ccc2c(c1)CCC1N(C(=O)C(F)(F)F)CCC21S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C24H25F4NO3S/c1-22(2,3)16-8-9-19-15(13-16)7-10-20-23(19,11-12-29(20)21(30)24(26,27)28)33(31,32)18-6-4-5-17(25)14-18/h4-6,8-9,13-14,20H,7,10-12H2,1-3H3
InChIKeyXLEPGPBUDUHJEF-UHFFFAOYSA-N
XLogP4.90
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

cis-(3S,4R)-4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-3-methylcyclohexan-1-one
CID 122669171
[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-[(1R,2S)-4-hydroxy-2-methylcyclohexyl]methanone
CID 122669087
1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
CID 122678665
(4R,5S)-4-[9b-(3-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-5-methylcyclohexene-1-carboxylic acid
CID 122669254
2-iodopropan-2-yl 7-chloro-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
CID 122680613
tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
CID 122669223
cyclohexyl-[7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(3-methylphenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methanone
CID 145184112
(2S)-1-[(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2-hydroxy-2-iodopropan-1-one
CID 122680795
1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]prop-2-yn-1-one
CID 122678520
4-[9b-(3-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 122678707
[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-hydroxycyclohexyl)methanone
CID 122678619
4-[(3aR,9bR)-9b-(benzenesulfonyl)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]-4-methylcyclohexane-1-carboxylic acid
CID 122678851

Frequently Asked Questions

What is the IUPAC name of 1-[7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2,2,2-trifluoroethanone (CID 122675974) is 1-[7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2,2,2-trifluoroethanone is CC(C)(C)c1ccc2c(c1)CCC1N(C(=O)C(F)(F)F)CCC21S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 1-[7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2,2,2-trifluoroethanone?
The InChIKey is XLEPGPBUDUHJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F4NO3S/c1-22(2,3)16-8-9-19-15(13-16)7-10-20-23(19,11-12-29(20)21(30)24(26,27)28)33(31,32)18-6-4-5-17(25)14-18/h4-6,8-9,13-14,20H,7,10-12H2,1-3H3.
What are the key properties of 1-[7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2,2,2-trifluoroethanone?
1-[7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2,2,2-trifluoroethanone has a molecular weight of 483.53 g/mol, XLogP of 4.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-tert-butyl-9b-(3-fluorophenyl)sulfonyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 122675974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).