dimethyl (E)-2-[[2-(2-hydroxyethyl)indazol-5-yl]amino]but-2-enedioate

C15H17N3O5 — CID 168567594

IUPACdimethyl (E)-2-[[2-(2-hydroxyethyl)indazol-5-yl]amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2nn(CCO)cc2c1)C(=O)OC
InChIInChI=1S/C15H17N3O5/c1-22-14(20)8-13(15(21)23-2)16-11-3-4-12-10(7-11)9-18(17-12)5-6-19/h3-4,7-9,16,19H,5-6H2,1-2H3/b13-8+
InChIKeyNPLDGYNAYFWDAR-MDWZMJQESA-N
MW319.32 g/mol
LogP0.67
Rot. Bonds6

About dimethyl (E)-2-[[2-(2-hydroxyethyl)indazol-5-yl]amino]but-2-enedioate

dimethyl (E)-2-[[2-(2-hydroxyethyl)indazol-5-yl]amino]but-2-enedioate (PubChem CID 168567594) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is dimethyl (E)-2-[[2-(2-hydroxyethyl)indazol-5-yl]amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[[2-(2-hydroxyethyl)indazol-5-yl]amino]but-2-enedioate
PubChem CID168567594
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Namedimethyl (E)-2-[[2-(2-hydroxyethyl)indazol-5-yl]amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2nn(CCO)cc2c1)C(=O)OC
InChIInChI=1S/C15H17N3O5/c1-22-14(20)8-13(15(21)23-2)16-11-3-4-12-10(7-11)9-18(17-12)5-6-19/h3-4,7-9,16,19H,5-6H2,1-2H3/b13-8+
InChIKeyNPLDGYNAYFWDAR-MDWZMJQESA-N
XLogP0.67
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[(3-methylbenzimidazol-5-yl)amino]but-2-enedioate
CID 168566422
dimethyl (E)-2-[(2-phenylbenzotriazol-5-yl)amino]but-2-enedioate
CID 168566704
dimethyl (E)-2-[(1-propylbenzimidazol-5-yl)amino]but-2-enedioate
CID 168566292
dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-[(2-methyl-1-propylbenzimidazol-5-yl)amino]but-2-enedioate
CID 168570679
dimethyl (E)-2-[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]but-2-enedioate
CID 168568132
dimethyl (E)-2-[(2-ethylsulfanyl-1,3-benzothiazol-6-yl)amino]but-2-enedioate
CID 168569245
dimethyl (E)-2-(3-acetamido-4-fluoroanilino)but-2-enedioate
CID 168566313
dimethyl (E)-2-[4-methyl-3-(2-methylpropanoylamino)anilino]but-2-enedioate
CID 168567362
dimethyl (E)-2-[3-methyl-4-(2-methylpropanoylamino)anilino]but-2-enedioate
CID 168567244
dimethyl 2-[(3-acetamido-2-oxochromen-6-yl)amino]but-2-enedioate
CID 2798723
dimethyl (E)-2-(3-fluoro-4-hydroxyanilino)but-2-enedioate
CID 168566394

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[[2-(2-hydroxyethyl)indazol-5-yl]amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[[2-(2-hydroxyethyl)indazol-5-yl]amino]but-2-enedioate (CID 168567594) is dimethyl (E)-2-[[2-(2-hydroxyethyl)indazol-5-yl]amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[[2-(2-hydroxyethyl)indazol-5-yl]amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[[2-(2-hydroxyethyl)indazol-5-yl]amino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc2nn(CCO)cc2c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[[2-(2-hydroxyethyl)indazol-5-yl]amino]but-2-enedioate?
The InChIKey is NPLDGYNAYFWDAR-MDWZMJQESA-N. The full InChI is InChI=1S/C15H17N3O5/c1-22-14(20)8-13(15(21)23-2)16-11-3-4-12-10(7-11)9-18(17-12)5-6-19/h3-4,7-9,16,19H,5-6H2,1-2H3/b13-8+.
What are the key properties of dimethyl (E)-2-[[2-(2-hydroxyethyl)indazol-5-yl]amino]but-2-enedioate?
dimethyl (E)-2-[[2-(2-hydroxyethyl)indazol-5-yl]amino]but-2-enedioate has a molecular weight of 319.32 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[[2-(2-hydroxyethyl)indazol-5-yl]amino]but-2-enedioate is sourced from PubChem (CID 168567594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).