dimethyl (E)-2-[(3-methoxycarbonyl-2H-indazol-7-yl)amino]but-2-enedioate

C15H15N3O6 — CID 168566839

IUPACdimethyl (E)-2-[(3-methoxycarbonyl-2H-indazol-7-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc2c(C(=O)OC)[nH]nc12)C(=O)OC
InChIInChI=1S/C15H15N3O6/c1-22-11(19)7-10(14(20)23-2)16-9-6-4-5-8-12(9)17-18-13(8)15(21)24-3/h4-7,16H,1-3H3,(H,17,18)/b10-7+
InChIKeyNUCWMRFBXBWZJB-JXMROGBWSA-N
MW333.30 g/mol
LogP0.99
Rot. Bonds5

About dimethyl (E)-2-[(3-methoxycarbonyl-2H-indazol-7-yl)amino]but-2-enedioate

dimethyl (E)-2-[(3-methoxycarbonyl-2H-indazol-7-yl)amino]but-2-enedioate (PubChem CID 168566839) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is dimethyl (E)-2-[(3-methoxycarbonyl-2H-indazol-7-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(3-methoxycarbonyl-2H-indazol-7-yl)amino]but-2-enedioate
PubChem CID168566839
Molecular FormulaC15H15N3O6
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Namedimethyl (E)-2-[(3-methoxycarbonyl-2H-indazol-7-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc2c(C(=O)OC)[nH]nc12)C(=O)OC
InChIInChI=1S/C15H15N3O6/c1-22-11(19)7-10(14(20)23-2)16-9-6-4-5-8-12(9)17-18-13(8)15(21)24-3/h4-7,16H,1-3H3,(H,17,18)/b10-7+
InChIKeyNUCWMRFBXBWZJB-JXMROGBWSA-N
XLogP0.99
TPSA119.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (E)-2-[(3-iodo-2H-indazol-7-yl)amino]but-2-enedioate
CID 168567875
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate
CID 168566495
methyl 7-(aminomethyl)-2H-indazole-3-carboxylate
CID 84778319
dimethyl (E)-2-[(8-chloroquinolin-5-yl)amino]but-2-enedioate
CID 168570415
dimethyl (E)-2-[(2,3-dimethyl-1,4-dioxophthalazin-5-yl)amino]but-2-enedioate
CID 168567230
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
methyl 2H-benzo[g]indazole-3-carboxylate
CID 141005512
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
dimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate
CID 168566197
dimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate
CID 168569854
dimethyl (E)-2-[2-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate
CID 168570363

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(3-methoxycarbonyl-2H-indazol-7-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(3-methoxycarbonyl-2H-indazol-7-yl)amino]but-2-enedioate (CID 168566839) is dimethyl (E)-2-[(3-methoxycarbonyl-2H-indazol-7-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(3-methoxycarbonyl-2H-indazol-7-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(3-methoxycarbonyl-2H-indazol-7-yl)amino]but-2-enedioate is COC(=O)/C=C(/Nc1cccc2c(C(=O)OC)[nH]nc12)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(3-methoxycarbonyl-2H-indazol-7-yl)amino]but-2-enedioate?
The InChIKey is NUCWMRFBXBWZJB-JXMROGBWSA-N. The full InChI is InChI=1S/C15H15N3O6/c1-22-11(19)7-10(14(20)23-2)16-9-6-4-5-8-12(9)17-18-13(8)15(21)24-3/h4-7,16H,1-3H3,(H,17,18)/b10-7+.
What are the key properties of dimethyl (E)-2-[(3-methoxycarbonyl-2H-indazol-7-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(3-methoxycarbonyl-2H-indazol-7-yl)amino]but-2-enedioate has a molecular weight of 333.30 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(3-methoxycarbonyl-2H-indazol-7-yl)amino]but-2-enedioate is sourced from PubChem (CID 168566839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).