ethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole

C28H31FN2S — CID 142819479

IUPACethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
SMILESC=C(CC1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC21C)Sc1ccccc1.CC
InChIInChI=1S/C26H25FN2S.C2H6/c1-18(30-24-6-4-3-5-7-24)14-20-8-9-21-15-25-19(16-26(20,21)2)17-28-29(25)23-12-10-22(27)11-13-23;1-2/h3-7,10-13,15,17,20H,1,8-9,14,16H2,2H3;1-2H3
InChIKeyQBSQEIUDFNACFO-UHFFFAOYSA-N
MW446.64 g/mol
LogP8.09
Rot. Bonds5

About ethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole

ethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole (PubChem CID 142819479) has the molecular formula C28H31FN2S and a molecular weight of 446.64 g/mol. Its IUPAC name is ethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole.

Molecular Properties

Compound Nameethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
PubChem CID142819479
Molecular FormulaC28H31FN2S
Molecular Weight446.64 g/mol
Exact Mass446.22
IUPAC Nameethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
SMILESC=C(CC1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC21C)Sc1ccccc1.CC
InChIInChI=1S/C26H25FN2S.C2H6/c1-18(30-24-6-4-3-5-7-24)14-20-8-9-21-15-25-19(16-26(20,21)2)17-28-29(25)23-12-10-22(27)11-13-23;1-2/h3-7,10-13,15,17,20H,1,8-9,14,16H2,2H3;1-2H3
InChIKeyQBSQEIUDFNACFO-UHFFFAOYSA-N
XLogP8.09
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.64
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 89326790
(2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol;(2R)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol
CID 158904247
(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
CID 58622938
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(4-pyridin-2-ylbutyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 58242824
2-ethyl-N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]butanamide
CID 91611206
ethane;1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carbaldehyde
CID 142819397
(4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
CID 58980177
N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyrimidine-5-carboxamide
CID 75288891
N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]pyridine-2-carboxamide
CID 75288982
2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819633
(1R)-2-[(5R)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819570
N-[2-[1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-phenylethyl]-3,5-dimethylpiperidine-1-carboxamide
CID 90752301

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole?
The IUPAC name of ethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole (CID 142819479) is ethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole.
What is the SMILES notation for ethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole?
The canonical SMILES for ethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole is C=C(CC1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC21C)Sc1ccccc1.CC.
What is the InChIKey of ethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole?
The InChIKey is QBSQEIUDFNACFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2S.C2H6/c1-18(30-24-6-4-3-5-7-24)14-20-8-9-21-15-25-19(16-26(20,21)2)17-28-29(25)23-12-10-22(27)11-13-23;1-2/h3-7,10-13,15,17,20H,1,8-9,14,16H2,2H3;1-2H3.
What are the key properties of ethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole?
ethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole has a molecular weight of 446.64 g/mol, XLogP of 8.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole is sourced from PubChem (CID 142819479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).