ethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate

C14H12N2O3 — CID 21159980

IUPACethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1/C(=O)Nc2ccc(C)cc21
InChIInChI=1S/C14H12N2O3/c1-3-19-14(18)10(7-15)12-9-6-8(2)4-5-11(9)16-13(12)17/h4-6H,3H2,1-2H3,(H,16,17)/b12-10+
InChIKeyMQDCHZBALFCDBM-ZRDIBKRKSA-N
MW256.26 g/mol
LogP1.79
Rot. Bonds2

About ethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate

ethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate (PubChem CID 21159980) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is ethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate
PubChem CID21159980
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Nameethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate
SMILESCCOC(=O)/C(C#N)=C1/C(=O)Nc2ccc(C)cc21
InChIInChI=1S/C14H12N2O3/c1-3-19-14(18)10(7-15)12-9-6-8(2)4-5-11(9)16-13(12)17/h4-6H,3H2,1-2H3,(H,16,17)/b12-10+
InChIKeyMQDCHZBALFCDBM-ZRDIBKRKSA-N
XLogP1.79
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2Z)-2-cyano-2-(5-methyl-3-oxoisoindol-1-ylidene)acetate
CID 10445120
ethyl (2Z)-2-cyano-2-(3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
CID 10587231
methyl 2-cyano-2-(2-oxo-1H-indol-3-ylidene)acetate
CID 3821093
(2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyanoacetamide
CID 44713865
diethyl (2E)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-3-oxobutanedioate
CID 71483490
(3Z)-3-(1-ethoxypropylidene)-2-oxo-1H-indole-5-carboxylic acid
CID 174232199
CID 11130541
CID 11130541
ethyl (2E)-2-cyano-2-(4-methyl-1H-quinolin-2-ylidene)acetate
CID 6175174
diethyl 5-[3-cyano-2-oxo-3-(2-oxo-1H-indol-3-ylidene)propyl]-3-methylthiophene-2,4-dicarboxylate
CID 3292514
2-cyano-2-[2-oxo-5-(trifluoromethoxy)-1H-indol-3-ylidene]acetic acid
CID 69024883
2-cyano-2-(5-nitro-2-oxo-1H-indol-3-ylidene)acetic acid
CID 85365721
diethyl (3E)-2-oxo-3-(2-oxo-1H-indol-3-ylidene)butanedioate
CID 139078132

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate (CID 21159980) is ethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate is CCOC(=O)/C(C#N)=C1/C(=O)Nc2ccc(C)cc21.
What is the InChIKey of ethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate?
The InChIKey is MQDCHZBALFCDBM-ZRDIBKRKSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-3-19-14(18)10(7-15)12-9-6-8(2)4-5-11(9)16-13(12)17/h4-6H,3H2,1-2H3,(H,16,17)/b12-10+.
What are the key properties of ethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate?
ethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate has a molecular weight of 256.26 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-cyano-2-(5-methyl-2-oxo-1H-indol-3-ylidene)acetate is sourced from PubChem (CID 21159980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).