diethyl (3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)butanedioate

C32H30N2O12 — CID 139078132

IUPACdiethyl (3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)butanedioate
SMILESCCOC(=O)C(=O)/C(C(=O)OCC)=C1\C(=O)Nc2ccccc21.CCOC(=O)C(=O)/C(C(=O)OCC)=C1\C(=O)Nc2ccccc21
InChIInChI=1S/2C16H15NO6/c2*1-3-22-15(20)12(13(18)16(21)23-4-2)11-9-7-5-6-8-10(9)17-14(11)19/h2*5-8H,3-4H2,1-2H3,(H,17,19)/b2*12-11+
InChIKeyBUBSRVUXSZSDID-GACHGFCISA-N
MW634.59 g/mol
LogP2.18
Rot. Bonds10

About diethyl (3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)butanedioate

diethyl (3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)butanedioate (PubChem CID 139078132) has the molecular formula C32H30N2O12 and a molecular weight of 634.59 g/mol. Its IUPAC name is diethyl (3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)butanedioate.

Molecular Properties

Compound Namediethyl (3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)butanedioate
PubChem CID139078132
Molecular FormulaC32H30N2O12
Molecular Weight634.59 g/mol
Exact Mass634.18
IUPAC Namediethyl (3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)butanedioate
SMILESCCOC(=O)C(=O)/C(C(=O)OCC)=C1\C(=O)Nc2ccccc21.CCOC(=O)C(=O)/C(C(=O)OCC)=C1\C(=O)Nc2ccccc21
InChIInChI=1S/2C16H15NO6/c2*1-3-22-15(20)12(13(18)16(21)23-4-2)11-9-7-5-6-8-10(9)17-14(11)19/h2*5-8H,3-4H2,1-2H3,(H,17,19)/b2*12-11+
InChIKeyBUBSRVUXSZSDID-GACHGFCISA-N
XLogP2.18
TPSA197.54 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.59
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 (2E)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxobutanedioate
CID 71483490
methyl (2E)-3-oxo-2-(2-oxo-1H-indol-3-ylidene)butanoate
CID 102390150
(3E)-3-(1-chloropropylidene)-1H-indol-2-one
CID 15208855
methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate
CID 3821093
ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
CID 10587231
ethyl 2-[[2-(10H-acridin-9-ylidene)-2-cyanoacetyl]amino]prop-2-enoate
CID 139451593
ethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate
CID 21159980
(3E)-3-[1-(dimethylamino)ethylidene]-1H-indol-2-one
CID 22154428
(3Z)-3-(1-phenylethylidene)-1H-indol-2-one
CID 12761441
(3Z)-3-(1-ethoxypropylidene)-2-oxo-1H-indole-5-carboxylic acid
CID 174232199
diethyl 2-[4-(1,3-diethoxy-1,3-dioxopropan-2-ylidene)cyclohexa-2,5-dien-1-ylidene]propanedioate
CID 5254678
ethyl (2E)-2-cyano-2-(4-methyl-1H-quinolin-2-ylidene)acetate
CID 6175174

Frequently Asked Questions

What is the IUPAC name of diethyl (3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)butanedioate?
The IUPAC name of diethyl (3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)butanedioate (CID 139078132) is diethyl (3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)butanedioate.
What is the SMILES notation for diethyl (3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)butanedioate?
The canonical SMILES for diethyl (3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)butanedioate is CCOC(=O)C(=O)/C(C(=O)OCC)=C1\C(=O)Nc2ccccc21.CCOC(=O)C(=O)/C(C(=O)OCC)=C1\C(=O)Nc2ccccc21.
What is the InChIKey of diethyl (3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)butanedioate?
The InChIKey is BUBSRVUXSZSDID-GACHGFCISA-N. The full InChI is InChI=1S/2C16H15NO6/c2*1-3-22-15(20)12(13(18)16(21)23-4-2)11-9-7-5-6-8-10(9)17-14(11)19/h2*5-8H,3-4H2,1-2H3,(H,17,19)/b2*12-11+.
What are the key properties of diethyl (3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)butanedioate?
diethyl (3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)butanedioate has a molecular weight of 634.59 g/mol, XLogP of 2.18, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)butanedioate is sourced from PubChem (CID 139078132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).