diethyl (2E)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxobutanedioate

C16H14ClNO6 — CID 71483490

IUPACdiethyl (2E)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxobutanedioate
SMILESCCOC(=O)C(=O)/C(C(=O)OCC)=C1\C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C16H14ClNO6/c1-3-23-15(21)12(13(19)16(22)24-4-2)11-9-7-8(17)5-6-10(9)18-14(11)20/h5-7H,3-4H2,1-2H3,(H,18,20)/b12-11+
InChIKeyMDANFASZFYWWBM-VAWYXSNFSA-N
MW351.74 g/mol
LogP1.74
Rot. Bonds5

About diethyl (2E)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxobutanedioate

diethyl (2E)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxobutanedioate (PubChem CID 71483490) has the molecular formula C16H14ClNO6 and a molecular weight of 351.74 g/mol. Its IUPAC name is diethyl (2E)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxobutanedioate.

Molecular Properties

Compound Namediethyl (2E)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxobutanedioate
PubChem CID71483490
Molecular FormulaC16H14ClNO6
Molecular Weight351.74 g/mol
Exact Mass351.05
IUPAC Namediethyl (2E)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxobutanedioate
SMILESCCOC(=O)C(=O)/C(C(=O)OCC)=C1\C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C16H14ClNO6/c1-3-23-15(21)12(13(19)16(22)24-4-2)11-9-7-8(17)5-6-10(9)18-14(11)20/h5-7H,3-4H2,1-2H3,(H,18,20)/b12-11+
InChIKeyMDANFASZFYWWBM-VAWYXSNFSA-N
XLogP1.74
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

diethyl (3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)butanedioate
CID 139078132
ethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate
CID 21159980
(3Z)-3-(1-ethoxypropylidene)-2-oxo-1H-indole-5-carboxylic acid
CID 174232199
(2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyanoacetamide
CID 44713865
ethyl 5-[(5-chloro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrole-2-carboxylate
CID 67281073
(3E)-5-chloro-3-non-5-yn-4-ylidene-1H-indol-2-one
CID 11507524
ethyl 7-chloro-5-hydroxy-2-oxo-1,3-dihydro-1-benzazepine-4-carboxylate
CID 69283882
6-chloro-3,4-dihydro-1H-quinolin-2-one;ethyl acetate
CID 161287321
(3Z)-5-chloro-3-[2-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-2-oxoethylidene]-1H-indol-2-one
CID 177464224
ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzothiazine-2-carboxylate
CID 10541162
ethyl 2-(5-chloro-2-iodophenyl)-2-oxoacetate
CID 139220418
ethyl (2E)-2-(7-chloro-3,4-dihydro-1H-quinazolin-2-ylidene)-3-(methylamino)-3-oxopropanoate
CID 124928034

Frequently Asked Questions

What is the IUPAC name of diethyl (2E)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxobutanedioate?
The IUPAC name of diethyl (2E)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxobutanedioate (CID 71483490) is diethyl (2E)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxobutanedioate.
What is the SMILES notation for diethyl (2E)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxobutanedioate?
The canonical SMILES for diethyl (2E)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxobutanedioate is CCOC(=O)C(=O)/C(C(=O)OCC)=C1\C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of diethyl (2E)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxobutanedioate?
The InChIKey is MDANFASZFYWWBM-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H14ClNO6/c1-3-23-15(21)12(13(19)16(22)24-4-2)11-9-7-8(17)5-6-10(9)18-14(11)20/h5-7H,3-4H2,1-2H3,(H,18,20)/b12-11+.
What are the key properties of diethyl (2E)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxobutanedioate?
diethyl (2E)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxobutanedioate has a molecular weight of 351.74 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2E)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxobutanedioate is sourced from PubChem (CID 71483490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).