4-ethyl-1'-(4-fluorophenyl)-4'a,5-dimethylspiro[1,3-dithiolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]

C22H25FN2S2 — CID 142958392

IUPAC4-ethyl-1'-(4-fluorophenyl)-4'a,5-dimethylspiro[1,3-dithiolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
SMILESCCC1SC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC32C)SC1C
InChIInChI=1S/C22H25FN2S2/c1-4-20-14(2)26-22(27-20)10-9-16-11-19-15(12-21(16,22)3)13-24-25(19)18-7-5-17(23)6-8-18/h5-8,11,13-14,20H,4,9-10,12H2,1-3H3
InChIKeyAPVGSRGFWVPROY-UHFFFAOYSA-N
MW400.59 g/mol
LogP6.09
Rot. Bonds2

About 4-ethyl-1'-(4-fluorophenyl)-4'a,5-dimethylspiro[1,3-dithiolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]

4-ethyl-1'-(4-fluorophenyl)-4'a,5-dimethylspiro[1,3-dithiolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole] (PubChem CID 142958392) has the molecular formula C22H25FN2S2 and a molecular weight of 400.59 g/mol. Its IUPAC name is 4-ethyl-1'-(4-fluorophenyl)-4'a,5-dimethylspiro[1,3-dithiolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole].

Molecular Properties

Compound Name4-ethyl-1'-(4-fluorophenyl)-4'a,5-dimethylspiro[1,3-dithiolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
PubChem CID142958392
Molecular FormulaC22H25FN2S2
Molecular Weight400.59 g/mol
Exact Mass400.14
IUPAC Name4-ethyl-1'-(4-fluorophenyl)-4'a,5-dimethylspiro[1,3-dithiolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
SMILESCCC1SC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC32C)SC1C
InChIInChI=1S/C22H25FN2S2/c1-4-20-14(2)26-22(27-20)10-9-16-11-19-15(12-21(16,22)3)13-24-25(19)18-7-5-17(23)6-8-18/h5-8,11,13-14,20H,4,9-10,12H2,1-3H3
InChIKeyAPVGSRGFWVPROY-UHFFFAOYSA-N
XLogP6.09
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.59
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4aR)-1-(4-fluorophenyl)-4a-methylspiro[6,7-dihydro-4H-cyclopenta[f]indazole-5,1'-cyclopentane]
CID 58713709
(4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 58713710
(5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole-5-carbaldehyde
CID 142819388
4,5-bis(ethenyl)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 75019941
(4aS,5R)-5-ethynyl-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 10267263
5-[2-(2,4-difluorophenyl)ethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 85088793
(2S,4R,4'aS)-4-ethenyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 11302609
(4aS,5R)-5-[2-(2-ethylphenyl)ethyl]-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 123659258
(4S,4'aS,6S)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 58713719
1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 75019977
[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methanol
CID 67475182
1-[(4aR,5S)-1-(4-fluorophenyl)-4a,5-dimethyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-3-methylbutan-2-ol
CID 70818654

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1'-(4-fluorophenyl)-4'a,5-dimethylspiro[1,3-dithiolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]?
The IUPAC name of 4-ethyl-1'-(4-fluorophenyl)-4'a,5-dimethylspiro[1,3-dithiolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole] (CID 142958392) is 4-ethyl-1'-(4-fluorophenyl)-4'a,5-dimethylspiro[1,3-dithiolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole].
What is the SMILES notation for 4-ethyl-1'-(4-fluorophenyl)-4'a,5-dimethylspiro[1,3-dithiolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]?
The canonical SMILES for 4-ethyl-1'-(4-fluorophenyl)-4'a,5-dimethylspiro[1,3-dithiolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole] is CCC1SC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC32C)SC1C.
What is the InChIKey of 4-ethyl-1'-(4-fluorophenyl)-4'a,5-dimethylspiro[1,3-dithiolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]?
The InChIKey is APVGSRGFWVPROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2S2/c1-4-20-14(2)26-22(27-20)10-9-16-11-19-15(12-21(16,22)3)13-24-25(19)18-7-5-17(23)6-8-18/h5-8,11,13-14,20H,4,9-10,12H2,1-3H3.
What are the key properties of 4-ethyl-1'-(4-fluorophenyl)-4'a,5-dimethylspiro[1,3-dithiolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]?
4-ethyl-1'-(4-fluorophenyl)-4'a,5-dimethylspiro[1,3-dithiolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole] has a molecular weight of 400.59 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1'-(4-fluorophenyl)-4'a,5-dimethylspiro[1,3-dithiolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole] is sourced from PubChem (CID 142958392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).