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-pyridazin-4-ylethanone

C27H21F7IN3O3S — CID 122680853

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-pyridazin-4-ylethanone
SMILESO=C(Cc1ccnnc1)N1CC[C@@]2(S(=O)(=O)c3ccc(I)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C27H21F7IN3O3S/c28-25(26(29,30)31,27(32,33)34)18-2-7-21-17(14-18)1-8-22-24(21,42(40,41)20-5-3-19(35)4-6-20)10-12-38(22)23(39)13-16-9-11-36-37-15-16/h2-7,9,11,14-15,22H,1,8,10,12-13H2/t22-,24-/m1/s1
InChIKeyQCMAIWUHMJZOOB-ISKFKSNPSA-N
MW727.44 g/mol
LogP5.83
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-pyridazin-4-ylethanone

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-pyridazin-4-ylethanone (PubChem CID 122680853) has the molecular formula C27H21F7IN3O3S and a molecular weight of 727.44 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-pyridazin-4-ylethanone.

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-pyridazin-4-ylethanone
PubChem CID122680853
Molecular FormulaC27H21F7IN3O3S
Molecular Weight727.44 g/mol
Exact Mass727.02
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-pyridazin-4-ylethanone
SMILESO=C(Cc1ccnnc1)N1CC[C@@]2(S(=O)(=O)c3ccc(I)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C27H21F7IN3O3S/c28-25(26(29,30)31,27(32,33)34)18-2-7-21-17(14-18)1-8-22-24(21,42(40,41)20-5-3-19(35)4-6-20)10-12-38(22)23(39)13-16-9-11-36-37-15-16/h2-7,9,11,14-15,22H,1,8,10,12-13H2/t22-,24-/m1/s1
InChIKeyQCMAIWUHMJZOOB-ISKFKSNPSA-N
XLogP5.83
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.44
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-pyridazin-4-ylethanone?
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-pyridazin-4-ylethanone (CID 122680853) 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-pyridazin-4-ylethanone.
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-pyridazin-4-ylethanone?
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-pyridazin-4-ylethanone is O=C(Cc1ccnnc1)N1CC[C@@]2(S(=O)(=O)c3ccc(I)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
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-pyridazin-4-ylethanone?
The InChIKey is QCMAIWUHMJZOOB-ISKFKSNPSA-N. The full InChI is InChI=1S/C27H21F7IN3O3S/c28-25(26(29,30)31,27(32,33)34)18-2-7-21-17(14-18)1-8-22-24(21,42(40,41)20-5-3-19(35)4-6-20)10-12-38(22)23(39)13-16-9-11-36-37-15-16/h2-7,9,11,14-15,22H,1,8,10,12-13H2/t22-,24-/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-pyridazin-4-ylethanone?
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-pyridazin-4-ylethanone has a molecular weight of 727.44 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-pyridazin-4-ylethanone is sourced from PubChem (CID 122680853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).