[(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-fluorocyclobutyl)methanone

C26H22F9NO3S — CID 122678655

IUPAC[(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-fluorocyclobutyl)methanone
SMILESO=C(C1CC(F)C1)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C26H22F9NO3S/c27-17-3-5-19(6-4-17)40(38,39)23-9-10-36(22(37)15-12-18(28)13-15)21(23)8-1-14-11-16(2-7-20(14)23)24(29,25(30,31)32)26(33,34)35/h2-7,11,15,18,21H,1,8-10,12-13H2/t15?,18?,21-,23-/m1/s1
InChIKeyIHVZWPJUIUZODC-XGZPXUMOSA-N
MW599.52 g/mol
LogP6.08
Rot. Bonds4

About [(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-fluorocyclobutyl)methanone

[(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-fluorocyclobutyl)methanone (PubChem CID 122678655) has the molecular formula C26H22F9NO3S and a molecular weight of 599.52 g/mol. Its IUPAC name is [(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-fluorocyclobutyl)methanone.

Molecular Properties

Compound Name[(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-fluorocyclobutyl)methanone
PubChem CID122678655
Molecular FormulaC26H22F9NO3S
Molecular Weight599.52 g/mol
Exact Mass599.12
IUPAC Name[(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-fluorocyclobutyl)methanone
SMILESO=C(C1CC(F)C1)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12
InChIInChI=1S/C26H22F9NO3S/c27-17-3-5-19(6-4-17)40(38,39)23-9-10-36(22(37)15-12-18(28)13-15)21(23)8-1-14-11-16(2-7-20(14)23)24(29,25(30,31)32)26(33,34)35/h2-7,11,15,18,21H,1,8-10,12-13H2/t15?,18?,21-,23-/m1/s1
InChIKeyIHVZWPJUIUZODC-XGZPXUMOSA-N
XLogP6.08
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.52
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(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-fluorocyclobutyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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-fluorocyclobutyl)methanone?
The IUPAC name of [(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-fluorocyclobutyl)methanone (CID 122678655) is [(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-fluorocyclobutyl)methanone.
What is the SMILES notation for [(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-fluorocyclobutyl)methanone?
The canonical SMILES for [(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-fluorocyclobutyl)methanone is O=C(C1CC(F)C1)N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12.
What is the InChIKey of [(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-fluorocyclobutyl)methanone?
The InChIKey is IHVZWPJUIUZODC-XGZPXUMOSA-N. The full InChI is InChI=1S/C26H22F9NO3S/c27-17-3-5-19(6-4-17)40(38,39)23-9-10-36(22(37)15-12-18(28)13-15)21(23)8-1-14-11-16(2-7-20(14)23)24(29,25(30,31)32)26(33,34)35/h2-7,11,15,18,21H,1,8-10,12-13H2/t15?,18?,21-,23-/m1/s1.
What are the key properties of [(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-fluorocyclobutyl)methanone?
[(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-fluorocyclobutyl)methanone has a molecular weight of 599.52 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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-fluorocyclobutyl)methanone is sourced from PubChem (CID 122678655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).