dimethyl 2-[1-(2-cyanoacetyl)-2,3-dihydroindol-7-yl]propanedioate

C16H16N2O5 — CID 132607045

IUPACdimethyl 2-[1-(2-cyanoacetyl)-2,3-dihydroindol-7-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cccc2c1N(C(=O)CC#N)CC2
InChIInChI=1S/C16H16N2O5/c1-22-15(20)13(16(21)23-2)11-5-3-4-10-7-9-18(14(10)11)12(19)6-8-17/h3-5,13H,6-7,9H2,1-2H3
InChIKeyCZUPQWFQJFTZQR-UHFFFAOYSA-N
MW316.31 g/mol
LogP0.92
Rot. Bonds4

About dimethyl 2-[1-(2-cyanoacetyl)-2,3-dihydroindol-7-yl]propanedioate

dimethyl 2-[1-(2-cyanoacetyl)-2,3-dihydroindol-7-yl]propanedioate (PubChem CID 132607045) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is dimethyl 2-[1-(2-cyanoacetyl)-2,3-dihydroindol-7-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-(2-cyanoacetyl)-2,3-dihydroindol-7-yl]propanedioate
PubChem CID132607045
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Namedimethyl 2-[1-(2-cyanoacetyl)-2,3-dihydroindol-7-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1cccc2c1N(C(=O)CC#N)CC2
InChIInChI=1S/C16H16N2O5/c1-22-15(20)13(16(21)23-2)11-5-3-4-10-7-9-18(14(10)11)12(19)6-8-17/h3-5,13H,6-7,9H2,1-2H3
InChIKeyCZUPQWFQJFTZQR-UHFFFAOYSA-N
XLogP0.92
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(6,7-difluoro-2,3-dihydroindol-1-yl)-3-oxopropanenitrile
CID 126790730
tert-butyl 7-[(2-cyanoacetyl)amino]-2,3-dihydroindole-1-carboxylate
CID 168520980
methyl 2-amino-2-(2-bicyclo[4.2.0]octa-1(6),2,4-trienyl)acetate
CID 172781506
2-chloro-1-(7-chloro-2,3-dihydroindol-1-yl)ethanone
CID 166404156
1-(7-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 23566601
methyl 7-fluoro-2,3-dihydroindole-1-carboxylate
CID 110725158
1-(7-bromo-2,3-dihydroindol-1-yl)-2-chloroethanone
CID 166407068
1-(7-amino-2,3-dihydroindol-1-yl)-3,3-dimethylbutan-1-one
CID 114455603
methyl (2S)-2-amino-5-oxo-5-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pentanoate
CID 156858154
methyl 2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexanoate
CID 115666836
methyl 3-(7-amino-2,3-dihydroindol-1-yl)propanoate
CID 114456156
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)butanoate
CID 40804528

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-(2-cyanoacetyl)-2,3-dihydroindol-7-yl]propanedioate?
The IUPAC name of dimethyl 2-[1-(2-cyanoacetyl)-2,3-dihydroindol-7-yl]propanedioate (CID 132607045) is dimethyl 2-[1-(2-cyanoacetyl)-2,3-dihydroindol-7-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[1-(2-cyanoacetyl)-2,3-dihydroindol-7-yl]propanedioate?
The canonical SMILES for dimethyl 2-[1-(2-cyanoacetyl)-2,3-dihydroindol-7-yl]propanedioate is COC(=O)C(C(=O)OC)c1cccc2c1N(C(=O)CC#N)CC2.
What is the InChIKey of dimethyl 2-[1-(2-cyanoacetyl)-2,3-dihydroindol-7-yl]propanedioate?
The InChIKey is CZUPQWFQJFTZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-22-15(20)13(16(21)23-2)11-5-3-4-10-7-9-18(14(10)11)12(19)6-8-17/h3-5,13H,6-7,9H2,1-2H3.
What are the key properties of dimethyl 2-[1-(2-cyanoacetyl)-2,3-dihydroindol-7-yl]propanedioate?
dimethyl 2-[1-(2-cyanoacetyl)-2,3-dihydroindol-7-yl]propanedioate has a molecular weight of 316.31 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(2-cyanoacetyl)-2,3-dihydroindol-7-yl]propanedioate is sourced from PubChem (CID 132607045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).