dimethyl 10-(cyanomethyl)-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate

C18H16N2O5 — CID 11974893

IUPACdimethyl 10-(cyanomethyl)-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC(=O)n2c1c(CC#N)c1ccccc12
InChIInChI=1S/C18H16N2O5/c1-24-16(22)18(17(23)25-2)9-7-14(21)20-13-6-4-3-5-11(13)12(8-10-19)15(18)20/h3-6H,7-9H2,1-2H3
InChIKeyCEUGQYKVLTUTIN-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.73
Rot. Bonds3

About dimethyl 10-(cyanomethyl)-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate

dimethyl 10-(cyanomethyl)-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate (PubChem CID 11974893) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is dimethyl 10-(cyanomethyl)-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate.

Molecular Properties

Compound Namedimethyl 10-(cyanomethyl)-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate
PubChem CID11974893
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Namedimethyl 10-(cyanomethyl)-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCC(=O)n2c1c(CC#N)c1ccccc12
InChIInChI=1S/C18H16N2O5/c1-24-16(22)18(17(23)25-2)9-7-14(21)20-13-6-4-3-5-11(13)12(8-10-19)15(18)20/h3-6H,7-9H2,1-2H3
InChIKeyCEUGQYKVLTUTIN-UHFFFAOYSA-N
XLogP1.73
TPSA98.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 10-(cyanomethyl)-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate?
The IUPAC name of dimethyl 10-(cyanomethyl)-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate (CID 11974893) is dimethyl 10-(cyanomethyl)-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate.
What is the SMILES notation for dimethyl 10-(cyanomethyl)-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate?
The canonical SMILES for dimethyl 10-(cyanomethyl)-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate is COC(=O)C1(C(=O)OC)CCC(=O)n2c1c(CC#N)c1ccccc12.
What is the InChIKey of dimethyl 10-(cyanomethyl)-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate?
The InChIKey is CEUGQYKVLTUTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-24-16(22)18(17(23)25-2)9-7-14(21)20-13-6-4-3-5-11(13)12(8-10-19)15(18)20/h3-6H,7-9H2,1-2H3.
What are the key properties of dimethyl 10-(cyanomethyl)-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate?
dimethyl 10-(cyanomethyl)-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate has a molecular weight of 340.34 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 10-(cyanomethyl)-6-oxo-7,8-dihydropyrido[1,2-a]indole-9,9-dicarboxylate is sourced from PubChem (CID 11974893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).