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]-2-(1-acetylazetidin-3-yl)ethanone

C28H26F7IN2O4S — CID 122680723

IUPAC1-[(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]-2-(1-acetylazetidin-3-yl)ethanone
SMILESCC(=O)N1CC(CC(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(I)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)C1
InChIInChI=1S/C28H26F7IN2O4S/c1-16(39)37-14-17(15-37)12-24(40)38-11-10-25(43(41,42)21-6-4-20(36)5-7-21)22-8-3-19(13-18(22)2-9-23(25)38)26(29,27(30,31)32)28(33,34)35/h3-8,13,17,23H,2,9-12,14-15H2,1H3/t23-,25-/m1/s1
InChIKeyPWYWERAZYIBKEM-ILBGXUMGSA-N
MW746.48 g/mol
LogP5.67
Rot. Bonds5

About 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]-2-(1-acetylazetidin-3-yl)ethanone

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]-2-(1-acetylazetidin-3-yl)ethanone (PubChem CID 122680723) has the molecular formula C28H26F7IN2O4S and a molecular weight of 746.48 g/mol. Its IUPAC name is 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]-2-(1-acetylazetidin-3-yl)ethanone.

Molecular Properties

Compound Name1-[(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]-2-(1-acetylazetidin-3-yl)ethanone
PubChem CID122680723
Molecular FormulaC28H26F7IN2O4S
Molecular Weight746.48 g/mol
Exact Mass746.05
IUPAC Name1-[(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]-2-(1-acetylazetidin-3-yl)ethanone
SMILESCC(=O)N1CC(CC(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(I)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)C1
InChIInChI=1S/C28H26F7IN2O4S/c1-16(39)37-14-17(15-37)12-24(40)38-11-10-25(43(41,42)21-6-4-20(36)5-7-21)22-8-3-19(13-18(22)2-9-23(25)38)26(29,27(30,31)32)28(33,34)35/h3-8,13,17,23H,2,9-12,14-15H2,1H3/t23-,25-/m1/s1
InChIKeyPWYWERAZYIBKEM-ILBGXUMGSA-N
XLogP5.67
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.48
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 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]-2-(1-acetylazetidin-3-yl)ethanone with MolForge

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Related Compounds

(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
[(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]-cyclobutylmethanone
CID 122680727
[(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]-(4-hydroxycyclohexyl)methanone
CID 122680703
[(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]-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]methanone
CID 122680857
[(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-fluoro-3-iodocyclobutyl)methanone
CID 122680854
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]-2-(1,1-dioxothiolan-3-yl)ethanone
CID 122678920
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-(4-methylphenyl)sulfonylpropan-1-one
CID 122678670
3-[(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]propanamide
CID 122680822
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
(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-pyrimidin-2-yl-2,3a,4,5-tetrahydro-1H-benzo[e]indole
CID 122680872
(3aR,9bR)-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-9b-(4-iodophenyl)sulfonyl-3-phenyl-2,3a,4,5-tetrahydro-1H-benzo[e]indole
CID 122680770
[9b-(4-chlorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-(4-ethylcyclohexyl)methanone
CID 145184214

Frequently Asked Questions

What is the IUPAC name of 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]-2-(1-acetylazetidin-3-yl)ethanone?
The IUPAC name of 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]-2-(1-acetylazetidin-3-yl)ethanone (CID 122680723) is 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]-2-(1-acetylazetidin-3-yl)ethanone.
What is the SMILES notation for 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]-2-(1-acetylazetidin-3-yl)ethanone?
The canonical SMILES for 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]-2-(1-acetylazetidin-3-yl)ethanone is CC(=O)N1CC(CC(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(I)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)C1.
What is the InChIKey of 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]-2-(1-acetylazetidin-3-yl)ethanone?
The InChIKey is PWYWERAZYIBKEM-ILBGXUMGSA-N. The full InChI is InChI=1S/C28H26F7IN2O4S/c1-16(39)37-14-17(15-37)12-24(40)38-11-10-25(43(41,42)21-6-4-20(36)5-7-21)22-8-3-19(13-18(22)2-9-23(25)38)26(29,27(30,31)32)28(33,34)35/h3-8,13,17,23H,2,9-12,14-15H2,1H3/t23-,25-/m1/s1.
What are the key properties of 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]-2-(1-acetylazetidin-3-yl)ethanone?
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]-2-(1-acetylazetidin-3-yl)ethanone has a molecular weight of 746.48 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-2-(1-acetylazetidin-3-yl)ethanone is sourced from PubChem (CID 122680723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).