[(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone

C23H20N2O3 — CID 51415882

IUPAC[(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C2/C(=C/c3ccco3)CCC[C@H]2[C@H]1c1ccco1
InChIInChI=1S/C23H20N2O3/c26-23(16-7-2-1-3-8-16)25-22(20-12-6-14-28-20)19-11-4-9-17(21(19)24-25)15-18-10-5-13-27-18/h1-3,5-8,10,12-15,19,22H,4,9,11H2/b17-15+/t19-,22+/m1/s1
InChIKeyQUUYESKGEOQVTG-UJEHXYQJSA-N
MW372.42 g/mol
LogP5.31
Rot. Bonds3

About [(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone

[(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone (PubChem CID 51415882) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is [(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone
PubChem CID51415882
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name[(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1N=C2/C(=C/c3ccco3)CCC[C@H]2[C@H]1c1ccco1
InChIInChI=1S/C23H20N2O3/c26-23(16-7-2-1-3-8-16)25-22(20-12-6-14-28-20)19-11-4-9-17(21(19)24-25)15-18-10-5-13-27-18/h1-3,5-8,10,12-15,19,22H,4,9,11H2/b17-15+/t19-,22+/m1/s1
InChIKeyQUUYESKGEOQVTG-UJEHXYQJSA-N
XLogP5.31
TPSA58.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-pyridin-2-ylmethanone
CID 7428360
(3,5-dinitrophenyl)-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
CID 4557325
1-[(3R,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7317546
1-[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7317548
4-[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid
CID 7470487
4-[(3S,3aR,7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid
CID 93476649
(E)-1-[(3R,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-phenylprop-2-en-1-one
CID 7791950
cyclohexyl-[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]methanone
CID 6273883
[(7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 6383174
[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-benzamidoacetate
CID 4109171
[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-phenylacetate
CID 23881180
[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-methylpropanoate
CID 23937567

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone?
The IUPAC name of [(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone (CID 51415882) is [(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone.
What is the SMILES notation for [(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone?
The canonical SMILES for [(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone is O=C(c1ccccc1)N1N=C2/C(=C/c3ccco3)CCC[C@H]2[C@H]1c1ccco1.
What is the InChIKey of [(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone?
The InChIKey is QUUYESKGEOQVTG-UJEHXYQJSA-N. The full InChI is InChI=1S/C23H20N2O3/c26-23(16-7-2-1-3-8-16)25-22(20-12-6-14-28-20)19-11-4-9-17(21(19)24-25)15-18-10-5-13-27-18/h1-3,5-8,10,12-15,19,22H,4,9,11H2/b17-15+/t19-,22+/m1/s1.
What are the key properties of [(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone?
[(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone has a molecular weight of 372.42 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone is sourced from PubChem (CID 51415882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).