diethyl 2-[[[(Z)-3-ethoxy-1-(1H-indazol-3-ylamino)-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate

C20H24N4O6 — CID 10387190

IUPACdiethyl 2-[[[(Z)-3-ethoxy-1-(1H-indazol-3-ylamino)-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN/C(=C\Nc1n[nH]c2ccccc12)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H24N4O6/c1-4-28-18(25)14(19(26)29-5-2)11-21-16(20(27)30-6-3)12-22-17-13-9-7-8-10-15(13)23-24-17/h7-12,21H,4-6H2,1-3H3,(H2,22,23,24)/b16-12-
InChIKeyDDLFCTKHEUTLQJ-VBKFSLOCSA-N
MW416.43 g/mol
LogP1.98
Rot. Bonds10

About diethyl 2-[[[(Z)-3-ethoxy-1-(1H-indazol-3-ylamino)-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate

diethyl 2-[[[(Z)-3-ethoxy-1-(1H-indazol-3-ylamino)-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate (PubChem CID 10387190) has the molecular formula C20H24N4O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is diethyl 2-[[[(Z)-3-ethoxy-1-(1H-indazol-3-ylamino)-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[(Z)-3-ethoxy-1-(1H-indazol-3-ylamino)-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate
PubChem CID10387190
Molecular FormulaC20H24N4O6
Molecular Weight416.43 g/mol
Exact Mass416.17
IUPAC Namediethyl 2-[[[(Z)-3-ethoxy-1-(1H-indazol-3-ylamino)-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CN/C(=C\Nc1n[nH]c2ccccc12)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H24N4O6/c1-4-28-18(25)14(19(26)29-5-2)11-21-16(20(27)30-6-3)12-22-17-13-9-7-8-10-15(13)23-24-17/h7-12,21H,4-6H2,1-3H3,(H2,22,23,24)/b16-12-
InChIKeyDDLFCTKHEUTLQJ-VBKFSLOCSA-N
XLogP1.98
TPSA131.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-(1H-indazol-3-ylamino)prop-2-enoate
CID 122360524
diethyl 2-[[(2-oxo-1H-quinazolin-4-yl)amino]methylidene]propanedioate
CID 13060472
ethyl 3-(1H-indazol-3-ylamino)-3-oxopropanoate
CID 110474185
ethyl 2-(1H-indazol-3-yl)-2-oxoacetate
CID 70319285
diethyl 2-[[[(Z)-3-ethoxy-1-[(5-nitro-2-pyridinyl)amino]-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate
CID 15211360
diethyl 2-[[(4-nitroisoquinolin-1-yl)amino]methylidene]propanedioate
CID 13392313
diethyl 2-[[[2-(dimethylamino)quinazolin-4-yl]amino]methylidene]propanedioate
CID 13060475
1-ethyl-3-(1H-indazol-3-yl)urea
CID 62687117
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
[2-(diethylamino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 2534560
2-amino-N-(1H-indazol-3-yl)acetamide;hydrochloride
CID 130729532
diethyl 2-[[(3-phenylmethoxypyrazin-2-yl)amino]methylidene]propanedioate
CID 15048492

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[[(Z)-3-ethoxy-1-(1H-indazol-3-ylamino)-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[(Z)-3-ethoxy-1-(1H-indazol-3-ylamino)-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate (CID 10387190) is diethyl 2-[[[(Z)-3-ethoxy-1-(1H-indazol-3-ylamino)-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[(Z)-3-ethoxy-1-(1H-indazol-3-ylamino)-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[(Z)-3-ethoxy-1-(1H-indazol-3-ylamino)-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate is CCOC(=O)C(=CN/C(=C\Nc1n[nH]c2ccccc12)C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[(Z)-3-ethoxy-1-(1H-indazol-3-ylamino)-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate?
The InChIKey is DDLFCTKHEUTLQJ-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H24N4O6/c1-4-28-18(25)14(19(26)29-5-2)11-21-16(20(27)30-6-3)12-22-17-13-9-7-8-10-15(13)23-24-17/h7-12,21H,4-6H2,1-3H3,(H2,22,23,24)/b16-12-.
What are the key properties of diethyl 2-[[[(Z)-3-ethoxy-1-(1H-indazol-3-ylamino)-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate?
diethyl 2-[[[(Z)-3-ethoxy-1-(1H-indazol-3-ylamino)-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate has a molecular weight of 416.43 g/mol, XLogP of 1.98, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[(Z)-3-ethoxy-1-(1H-indazol-3-ylamino)-3-oxoprop-1-en-2-yl]amino]methylidene]propanedioate is sourced from PubChem (CID 10387190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).