[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indazole-5-carboxylate

C22H21N3O3 — CID 36508640

IUPAC[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indazole-5-carboxylate
SMILESCN1/C(=C\C(=O)COC(=O)c2ccc3[nH]ncc3c2)C(C)(C)c2ccccc21
InChIInChI=1S/C22H21N3O3/c1-22(2)17-6-4-5-7-19(17)25(3)20(22)11-16(26)13-28-21(27)14-8-9-18-15(10-14)12-23-24-18/h4-12H,13H2,1-3H3,(H,23,24)/b20-11-
InChIKeyUFAHHNVZFDOECF-JAIQZWGSSA-N
MW375.43 g/mol
LogP3.60
Rot. Bonds4

About [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indazole-5-carboxylate

[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indazole-5-carboxylate (PubChem CID 36508640) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indazole-5-carboxylate.

Molecular Properties

Compound Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indazole-5-carboxylate
PubChem CID36508640
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indazole-5-carboxylate
SMILESCN1/C(=C\C(=O)COC(=O)c2ccc3[nH]ncc3c2)C(C)(C)c2ccccc21
InChIInChI=1S/C22H21N3O3/c1-22(2)17-6-4-5-7-19(17)25(3)20(22)11-16(26)13-28-21(27)14-8-9-18-15(10-14)12-23-24-18/h4-12H,13H2,1-3H3,(H,23,24)/b20-11-
InChIKeyUFAHHNVZFDOECF-JAIQZWGSSA-N
XLogP3.60
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 3653366
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] pyridine-4-carboxylate
CID 7889710
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-methyl-3-nitrobenzoate
CID 4653174
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethylbenzoate
CID 3977055
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 42984636
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(trifluoromethoxy)benzoate
CID 5007845
[(3E)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 92863328
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 4-(methylsulfonylmethyl)benzoate
CID 42979673
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 3395390
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indole-3-carboxylate
CID 7492880
[2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 3-methyl-1,2-oxazole-5-carboxylate
CID 7603091
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7259036

Frequently Asked Questions

What is the IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indazole-5-carboxylate?
The IUPAC name of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indazole-5-carboxylate (CID 36508640) is [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indazole-5-carboxylate.
What is the SMILES notation for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indazole-5-carboxylate?
The canonical SMILES for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indazole-5-carboxylate is CN1/C(=C\C(=O)COC(=O)c2ccc3[nH]ncc3c2)C(C)(C)c2ccccc21.
What is the InChIKey of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indazole-5-carboxylate?
The InChIKey is UFAHHNVZFDOECF-JAIQZWGSSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-22(2)17-6-4-5-7-19(17)25(3)20(22)11-16(26)13-28-21(27)14-8-9-18-15(10-14)12-23-24-18/h4-12H,13H2,1-3H3,(H,23,24)/b20-11-.
What are the key properties of [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indazole-5-carboxylate?
[(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indazole-5-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-2-oxo-3-(1,3,3-trimethylindol-2-ylidene)propyl] 1H-indazole-5-carboxylate is sourced from PubChem (CID 36508640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).