methyl 3-(dimethylaminomethylidene)-2-oxo-1H-indole-5-carboxylate

C13H14N2O3 — CID 54389733

IUPACmethyl 3-(dimethylaminomethylidene)-2-oxo-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=CN(C)C)C(=O)N2
InChIInChI=1S/C13H14N2O3/c1-15(2)7-10-9-6-8(13(17)18-3)4-5-11(9)14-12(10)16/h4-7H,1-3H3,(H,14,16)
InChIKeyVFTRTXCZFDMBLX-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.33
Rot. Bonds2

About methyl 3-(dimethylaminomethylidene)-2-oxo-1H-indole-5-carboxylate

methyl 3-(dimethylaminomethylidene)-2-oxo-1H-indole-5-carboxylate (PubChem CID 54389733) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 3-(dimethylaminomethylidene)-2-oxo-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(dimethylaminomethylidene)-2-oxo-1H-indole-5-carboxylate
PubChem CID54389733
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Namemethyl 3-(dimethylaminomethylidene)-2-oxo-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=CN(C)C)C(=O)N2
InChIInChI=1S/C13H14N2O3/c1-15(2)7-10-9-6-8(13(17)18-3)4-5-11(9)14-12(10)16/h4-7H,1-3H3,(H,14,16)
InChIKeyVFTRTXCZFDMBLX-UHFFFAOYSA-N
XLogP1.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-methylidene-2-oxo-1H-indole-5-carboxylate
CID 59474018
3-(dimethylaminomethylidene)-5-fluoro-1H-indol-2-one
CID 70497193
methyl 3-[2-[4-[methyl(methylsulfonyl)amino]anilino]propylidene]-2-oxo-1H-indole-5-carboxylate
CID 70026530
methyl 3-[(3-ethyl-4,5,6,7-tetrahydro-1-benzofuran-2-yl)methylidene]-2-oxo-1H-indole-5-carboxylate
CID 57159961
methyl (3E)-3-[(2,6-dimethoxyphenyl)methylidene]-2-oxo-1H-indole-6-carboxylate
CID 58662761
3-[chloro-(4-methoxycarbonylphenyl)methylidene]-2-oxo-1H-indole-5-carboxylic acid
CID 135317725
methyl 2-oxo-3-[[2-(trifluoromethyl)phenyl]methylidene]-1H-indole-6-carboxylate
CID 73018720
methyl 3-chloro-4-(2,3-dioxo-1H-indol-5-yl)benzoate
CID 136589803
methyl 2-(5-iodo-2-oxo-1H-indol-3-ylidene)acetate
CID 6710360
methyl 3-(2,3-dihydro-1,4-benzodioxin-5-ylmethylidene)-2-oxo-1H-indole-6-carboxylate
CID 73009360
methyl 4-[5-methyl-2-[(2-oxo-1H-indol-3-ylidene)methyl]phenyl]benzoate
CID 54053046
methyl 4-[(E)-(6-chloro-5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzoate
CID 43068023

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylaminomethylidene)-2-oxo-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-(dimethylaminomethylidene)-2-oxo-1H-indole-5-carboxylate (CID 54389733) is methyl 3-(dimethylaminomethylidene)-2-oxo-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-(dimethylaminomethylidene)-2-oxo-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-(dimethylaminomethylidene)-2-oxo-1H-indole-5-carboxylate is COC(=O)c1ccc2c(c1)C(=CN(C)C)C(=O)N2.
What is the InChIKey of methyl 3-(dimethylaminomethylidene)-2-oxo-1H-indole-5-carboxylate?
The InChIKey is VFTRTXCZFDMBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-15(2)7-10-9-6-8(13(17)18-3)4-5-11(9)14-12(10)16/h4-7H,1-3H3,(H,14,16).
What are the key properties of methyl 3-(dimethylaminomethylidene)-2-oxo-1H-indole-5-carboxylate?
methyl 3-(dimethylaminomethylidene)-2-oxo-1H-indole-5-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylaminomethylidene)-2-oxo-1H-indole-5-carboxylate is sourced from PubChem (CID 54389733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).