[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-benzamidoacetate

C27H25N3O6 — CID 4109171

IUPAC[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-benzamidoacetate
SMILESO=C(CNC(=O)c1ccccc1)OCC(=O)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1
InChIInChI=1S/C27H25N3O6/c31-23(17-36-24(32)16-28-27(33)18-7-2-1-3-8-18)30-26(22-12-6-14-35-22)21-11-4-9-19(25(21)29-30)15-20-10-5-13-34-20/h1-3,5-8,10,12-15,21,26H,4,9,11,16-17H2,(H,28,33)
InChIKeyNGQFHSDNUBHWCW-UHFFFAOYSA-N
MW487.51 g/mol
LogP3.97
Rot. Bonds7

About [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-benzamidoacetate

[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-benzamidoacetate (PubChem CID 4109171) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-benzamidoacetate.

Molecular Properties

Compound Name[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-benzamidoacetate
PubChem CID4109171
Molecular FormulaC27H25N3O6
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-benzamidoacetate
SMILESO=C(CNC(=O)c1ccccc1)OCC(=O)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1
InChIInChI=1S/C27H25N3O6/c31-23(17-36-24(32)16-28-27(33)18-7-2-1-3-8-18)30-26(22-12-6-14-35-22)21-11-4-9-19(25(21)29-30)15-20-10-5-13-34-20/h1-3,5-8,10,12-15,21,26H,4,9,11,16-17H2,(H,28,33)
InChIKeyNGQFHSDNUBHWCW-UHFFFAOYSA-N
XLogP3.97
TPSA114.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[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
[(3S,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-phenylmethanone
CID 51415882
[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 23879050
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
2-(2-fluorophenoxy)-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 5116843
[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 23991625
[2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 42900344
1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone
CID 6085090
1-[(3R,3aR,7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone
CID 97084601
[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 23765084

Frequently Asked Questions

What is the IUPAC name of [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-benzamidoacetate?
The IUPAC name of [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-benzamidoacetate (CID 4109171) is [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-benzamidoacetate.
What is the SMILES notation for [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-benzamidoacetate?
The canonical SMILES for [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-benzamidoacetate is O=C(CNC(=O)c1ccccc1)OCC(=O)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1.
What is the InChIKey of [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-benzamidoacetate?
The InChIKey is NGQFHSDNUBHWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6/c31-23(17-36-24(32)16-28-27(33)18-7-2-1-3-8-18)30-26(22-12-6-14-35-22)21-11-4-9-19(25(21)29-30)15-20-10-5-13-34-20/h1-3,5-8,10,12-15,21,26H,4,9,11,16-17H2,(H,28,33).
What are the key properties of [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-benzamidoacetate?
[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-benzamidoacetate has a molecular weight of 487.51 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-benzamidoacetate is sourced from PubChem (CID 4109171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).