(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(1H-imidazol-2-ylmethyl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole

C25H21F8N3O2S — CID 138592499

IUPAC(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(1H-imidazol-2-ylmethyl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole
SMILESO=S(=O)(c1ccc(F)cc1)[C@]12CCN(Cc3ncc[nH]3)[C@H]1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C25H21F8N3O2S/c26-17-3-5-18(6-4-17)39(37,38)22-9-12-36(14-21-34-10-11-35-21)20(22)8-1-15-13-16(2-7-19(15)22)23(27,24(28,29)30)25(31,32)33/h2-7,10-11,13,20H,1,8-9,12,14H2,(H,34,35)/t20-,22-/m0/s1
InChIKeyPOEXKIQBIVQDFS-UNMCSNQZSA-N
MW579.51 g/mol
LogP5.73
Rot. Bonds5

About (3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(1H-imidazol-2-ylmethyl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole

(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(1H-imidazol-2-ylmethyl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole (PubChem CID 138592499) has the molecular formula C25H21F8N3O2S and a molecular weight of 579.51 g/mol. Its IUPAC name is (3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(1H-imidazol-2-ylmethyl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole.

Molecular Properties

Compound Name(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(1H-imidazol-2-ylmethyl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole
PubChem CID138592499
Molecular FormulaC25H21F8N3O2S
Molecular Weight579.51 g/mol
Exact Mass579.12
IUPAC Name(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(1H-imidazol-2-ylmethyl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole
SMILESO=S(=O)(c1ccc(F)cc1)[C@]12CCN(Cc3ncc[nH]3)[C@H]1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C25H21F8N3O2S/c26-17-3-5-18(6-4-17)39(37,38)22-9-12-36(14-21-34-10-11-35-21)20(22)8-1-15-13-16(2-7-19(15)22)23(27,24(28,29)30)25(31,32)33/h2-7,10-11,13,20H,1,8-9,12,14H2,(H,34,35)/t20-,22-/m0/s1
InChIKeyPOEXKIQBIVQDFS-UNMCSNQZSA-N
XLogP5.73
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.51
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(1H-imidazol-2-ylmethyl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(1H-imidazol-2-ylmethyl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole?
The IUPAC name of (3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(1H-imidazol-2-ylmethyl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole (CID 138592499) is (3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(1H-imidazol-2-ylmethyl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole.
What is the SMILES notation for (3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(1H-imidazol-2-ylmethyl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole?
The canonical SMILES for (3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(1H-imidazol-2-ylmethyl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole is O=S(=O)(c1ccc(F)cc1)[C@]12CCN(Cc3ncc[nH]3)[C@H]1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12.
What is the InChIKey of (3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(1H-imidazol-2-ylmethyl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole?
The InChIKey is POEXKIQBIVQDFS-UNMCSNQZSA-N. The full InChI is InChI=1S/C25H21F8N3O2S/c26-17-3-5-18(6-4-17)39(37,38)22-9-12-36(14-21-34-10-11-35-21)20(22)8-1-15-13-16(2-7-19(15)22)23(27,24(28,29)30)25(31,32)33/h2-7,10-11,13,20H,1,8-9,12,14H2,(H,34,35)/t20-,22-/m0/s1.
What are the key properties of (3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(1H-imidazol-2-ylmethyl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole?
(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(1H-imidazol-2-ylmethyl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole has a molecular weight of 579.51 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(1H-imidazol-2-ylmethyl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole is sourced from PubChem (CID 138592499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).