(3S,3aS,7E)-7-(furan-2-ylmethylidene)-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole

C24H22N2O — CID 6556041

IUPAC(3S,3aS,7E)-7-(furan-2-ylmethylidene)-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole
SMILESC(=C1\CCC[C@@H]2C1=NN(c1ccccc1)[C@@H]2c1ccccc1)\c1ccco1
InChIInChI=1S/C24H22N2O/c1-3-9-18(10-4-1)24-22-15-7-11-19(17-21-14-8-16-27-21)23(22)25-26(24)20-12-5-2-6-13-20/h1-6,8-10,12-14,16-17,22,24H,7,11,15H2/b19-17+/t22-,24-/m1/s1
InChIKeyYKWQHZUENZGCQI-CITMJMANSA-N
MW354.45 g/mol
LogP6.08
Rot. Bonds3

About (3S,3aS,7E)-7-(furan-2-ylmethylidene)-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole

(3S,3aS,7E)-7-(furan-2-ylmethylidene)-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole (PubChem CID 6556041) has the molecular formula C24H22N2O and a molecular weight of 354.45 g/mol. Its IUPAC name is (3S,3aS,7E)-7-(furan-2-ylmethylidene)-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole.

Molecular Properties

Compound Name(3S,3aS,7E)-7-(furan-2-ylmethylidene)-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole
PubChem CID6556041
Molecular FormulaC24H22N2O
Molecular Weight354.45 g/mol
Exact Mass354.17
IUPAC Name(3S,3aS,7E)-7-(furan-2-ylmethylidene)-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole
SMILESC(=C1\CCC[C@@H]2C1=NN(c1ccccc1)[C@@H]2c1ccccc1)\c1ccco1
InChIInChI=1S/C24H22N2O/c1-3-9-18(10-4-1)24-22-15-7-11-19(17-21-14-8-16-27-21)23(22)25-26(24)20-12-5-2-6-13-20/h1-6,8-10,12-14,16-17,22,24H,7,11,15H2/b19-17+/t22-,24-/m1/s1
InChIKeyYKWQHZUENZGCQI-CITMJMANSA-N
XLogP6.08
TPSA28.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7E)-7-(furan-2-ylmethylidene)-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole?
The IUPAC name of (3S,3aS,7E)-7-(furan-2-ylmethylidene)-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole (CID 6556041) is (3S,3aS,7E)-7-(furan-2-ylmethylidene)-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole.
What is the SMILES notation for (3S,3aS,7E)-7-(furan-2-ylmethylidene)-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole?
The canonical SMILES for (3S,3aS,7E)-7-(furan-2-ylmethylidene)-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole is C(=C1\CCC[C@@H]2C1=NN(c1ccccc1)[C@@H]2c1ccccc1)\c1ccco1.
What is the InChIKey of (3S,3aS,7E)-7-(furan-2-ylmethylidene)-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole?
The InChIKey is YKWQHZUENZGCQI-CITMJMANSA-N. The full InChI is InChI=1S/C24H22N2O/c1-3-9-18(10-4-1)24-22-15-7-11-19(17-21-14-8-16-27-21)23(22)25-26(24)20-12-5-2-6-13-20/h1-6,8-10,12-14,16-17,22,24H,7,11,15H2/b19-17+/t22-,24-/m1/s1.
What are the key properties of (3S,3aS,7E)-7-(furan-2-ylmethylidene)-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole?
(3S,3aS,7E)-7-(furan-2-ylmethylidene)-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole has a molecular weight of 354.45 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7E)-7-(furan-2-ylmethylidene)-2,3-diphenyl-3a,4,5,6-tetrahydro-3H-indazole is sourced from PubChem (CID 6556041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).