ethane;methyl (2E)-2-[1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ylidene]acetate

C22H25FN2O2 — CID 142958318

IUPACethane;methyl (2E)-2-[1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ylidene]acetate
SMILESCC.COC(=O)/C=C1\CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC21C
InChIInChI=1S/C20H19FN2O2.C2H6/c1-20-11-13-12-22-23(17-7-5-16(21)6-8-17)18(13)9-14(20)3-4-15(20)10-19(24)25-2;1-2/h5-10,12H,3-4,11H2,1-2H3;1-2H3/b15-10+;
InChIKeyQIGBTGKTUMEUTQ-GYVLLFFHSA-N
MW368.45 g/mol
LogP4.88
Rot. Bonds2

About ethane;methyl (2E)-2-[1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ylidene]acetate

ethane;methyl (2E)-2-[1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ylidene]acetate (PubChem CID 142958318) has the molecular formula C22H25FN2O2 and a molecular weight of 368.45 g/mol. Its IUPAC name is ethane;methyl (2E)-2-[1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ylidene]acetate.

Molecular Properties

Compound Nameethane;methyl (2E)-2-[1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ylidene]acetate
PubChem CID142958318
Molecular FormulaC22H25FN2O2
Molecular Weight368.45 g/mol
Exact Mass368.19
IUPAC Nameethane;methyl (2E)-2-[1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ylidene]acetate
SMILESCC.COC(=O)/C=C1\CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC21C
InChIInChI=1S/C20H19FN2O2.C2H6/c1-20-11-13-12-22-23(17-7-5-16(21)6-8-17)18(13)9-14(20)3-4-15(20)10-19(24)25-2;1-2/h5-10,12H,3-4,11H2,1-2H3;1-2H3/b15-10+;
InChIKeyQIGBTGKTUMEUTQ-GYVLLFFHSA-N
XLogP4.88
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2E)-2-[1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ylidene]acetate?
The IUPAC name of ethane;methyl (2E)-2-[1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ylidene]acetate (CID 142958318) is ethane;methyl (2E)-2-[1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ylidene]acetate.
What is the SMILES notation for ethane;methyl (2E)-2-[1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ylidene]acetate?
The canonical SMILES for ethane;methyl (2E)-2-[1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ylidene]acetate is CC.COC(=O)/C=C1\CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC21C.
What is the InChIKey of ethane;methyl (2E)-2-[1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ylidene]acetate?
The InChIKey is QIGBTGKTUMEUTQ-GYVLLFFHSA-N. The full InChI is InChI=1S/C20H19FN2O2.C2H6/c1-20-11-13-12-22-23(17-7-5-16(21)6-8-17)18(13)9-14(20)3-4-15(20)10-19(24)25-2;1-2/h5-10,12H,3-4,11H2,1-2H3;1-2H3/b15-10+;.
What are the key properties of ethane;methyl (2E)-2-[1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ylidene]acetate?
ethane;methyl (2E)-2-[1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ylidene]acetate has a molecular weight of 368.45 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2E)-2-[1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ylidene]acetate is sourced from PubChem (CID 142958318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).