dimethyl 2-acetyloxy-2-(2-cyano-1-methylindol-3-yl)propanedioate

C17H16N2O6 — CID 72722526

IUPACdimethyl 2-acetyloxy-2-(2-cyano-1-methylindol-3-yl)propanedioate
SMILESCOC(=O)C(OC(C)=O)(C(=O)OC)c1c(C#N)n(C)c2ccccc12
InChIInChI=1S/C17H16N2O6/c1-10(20)25-17(15(21)23-3,16(22)24-4)14-11-7-5-6-8-12(11)19(2)13(14)9-18/h5-8H,1-4H3
InChIKeyBZZSYZWQBPLXOL-UHFFFAOYSA-N
MW344.32 g/mol
LogP1.15
Rot. Bonds4

About dimethyl 2-acetyloxy-2-(2-cyano-1-methylindol-3-yl)propanedioate

dimethyl 2-acetyloxy-2-(2-cyano-1-methylindol-3-yl)propanedioate (PubChem CID 72722526) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is dimethyl 2-acetyloxy-2-(2-cyano-1-methylindol-3-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-acetyloxy-2-(2-cyano-1-methylindol-3-yl)propanedioate
PubChem CID72722526
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Namedimethyl 2-acetyloxy-2-(2-cyano-1-methylindol-3-yl)propanedioate
SMILESCOC(=O)C(OC(C)=O)(C(=O)OC)c1c(C#N)n(C)c2ccccc12
InChIInChI=1S/C17H16N2O6/c1-10(20)25-17(15(21)23-3,16(22)24-4)14-11-7-5-6-8-12(11)19(2)13(14)9-18/h5-8H,1-4H3
InChIKeyBZZSYZWQBPLXOL-UHFFFAOYSA-N
XLogP1.15
TPSA107.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(dicyanomethyl)-3,3,3-trifluoro-2-(1-methyl-2-phenylindol-3-yl)propanoate
CID 14894600
methyl 1-methyl-3-sulfinamoylindole-2-carboxylate
CID 1209072
(3-acetyloxy-1-methyl-2-oxoquinolin-4-yl) acetate
CID 19776662
methyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoropropanoate
CID 75530069
methyl 2-(2-hydrazinyl-2-oxoethyl)-1-methylindole-3-carboxylate
CID 13186153
(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
3-methoxy-1-methylindole-2-carboxylic acid
CID 12619892
methyl 2-(1,4-dimethyl-2-oxoquinolin-3-yl)acetate
CID 13405582
4-(3-iodo-1-methylindol-2-yl)-2-methylbut-3-yn-2-ol
CID 12839095
2-trimethylsilylethyl 1-methyl-2-[2-[1-methyl-3-(2-trimethylsilylethoxycarbonyl)indol-2-yl]ethynyl]indole-3-carboxylate
CID 11685608
1-(2-tert-butyl-1-methylindol-3-yl)ethanone
CID 101348045
4-(3-cyanoindol-1-yl)-2-methoxybenzoic acid
CID 58437505

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-acetyloxy-2-(2-cyano-1-methylindol-3-yl)propanedioate?
The IUPAC name of dimethyl 2-acetyloxy-2-(2-cyano-1-methylindol-3-yl)propanedioate (CID 72722526) is dimethyl 2-acetyloxy-2-(2-cyano-1-methylindol-3-yl)propanedioate.
What is the SMILES notation for dimethyl 2-acetyloxy-2-(2-cyano-1-methylindol-3-yl)propanedioate?
The canonical SMILES for dimethyl 2-acetyloxy-2-(2-cyano-1-methylindol-3-yl)propanedioate is COC(=O)C(OC(C)=O)(C(=O)OC)c1c(C#N)n(C)c2ccccc12.
What is the InChIKey of dimethyl 2-acetyloxy-2-(2-cyano-1-methylindol-3-yl)propanedioate?
The InChIKey is BZZSYZWQBPLXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-10(20)25-17(15(21)23-3,16(22)24-4)14-11-7-5-6-8-12(11)19(2)13(14)9-18/h5-8H,1-4H3.
What are the key properties of dimethyl 2-acetyloxy-2-(2-cyano-1-methylindol-3-yl)propanedioate?
dimethyl 2-acetyloxy-2-(2-cyano-1-methylindol-3-yl)propanedioate has a molecular weight of 344.32 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-acetyloxy-2-(2-cyano-1-methylindol-3-yl)propanedioate is sourced from PubChem (CID 72722526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).