ethyl 3-(cyanomethoxy)-6-methylpyrido[1,2-a]indole-10-carboxylate

C18H16N2O3 — CID 66667145

IUPACethyl 3-(cyanomethoxy)-6-methylpyrido[1,2-a]indole-10-carboxylate
SMILESCCOC(=O)c1c2ccc(OCC#N)cc2n2c(C)cccc12
InChIInChI=1S/C18H16N2O3/c1-3-22-18(21)17-14-8-7-13(23-10-9-19)11-16(14)20-12(2)5-4-6-15(17)20/h4-8,11H,3,10H2,1-2H3
InChIKeyAYZWBJWIMCTHJU-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.48
Rot. Bonds4

About ethyl 3-(cyanomethoxy)-6-methylpyrido[1,2-a]indole-10-carboxylate

ethyl 3-(cyanomethoxy)-6-methylpyrido[1,2-a]indole-10-carboxylate (PubChem CID 66667145) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is ethyl 3-(cyanomethoxy)-6-methylpyrido[1,2-a]indole-10-carboxylate.

Molecular Properties

Compound Nameethyl 3-(cyanomethoxy)-6-methylpyrido[1,2-a]indole-10-carboxylate
PubChem CID66667145
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Nameethyl 3-(cyanomethoxy)-6-methylpyrido[1,2-a]indole-10-carboxylate
SMILESCCOC(=O)c1c2ccc(OCC#N)cc2n2c(C)cccc12
InChIInChI=1S/C18H16N2O3/c1-3-22-18(21)17-14-8-7-13(23-10-9-19)11-16(14)20-12(2)5-4-6-15(17)20/h4-8,11H,3,10H2,1-2H3
InChIKeyAYZWBJWIMCTHJU-UHFFFAOYSA-N
XLogP3.48
TPSA63.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(cyanomethoxy)-6-methylpyrido[1,2-a]indole-10-carboxylate?
The IUPAC name of ethyl 3-(cyanomethoxy)-6-methylpyrido[1,2-a]indole-10-carboxylate (CID 66667145) is ethyl 3-(cyanomethoxy)-6-methylpyrido[1,2-a]indole-10-carboxylate.
What is the SMILES notation for ethyl 3-(cyanomethoxy)-6-methylpyrido[1,2-a]indole-10-carboxylate?
The canonical SMILES for ethyl 3-(cyanomethoxy)-6-methylpyrido[1,2-a]indole-10-carboxylate is CCOC(=O)c1c2ccc(OCC#N)cc2n2c(C)cccc12.
What is the InChIKey of ethyl 3-(cyanomethoxy)-6-methylpyrido[1,2-a]indole-10-carboxylate?
The InChIKey is AYZWBJWIMCTHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-3-22-18(21)17-14-8-7-13(23-10-9-19)11-16(14)20-12(2)5-4-6-15(17)20/h4-8,11H,3,10H2,1-2H3.
What are the key properties of ethyl 3-(cyanomethoxy)-6-methylpyrido[1,2-a]indole-10-carboxylate?
ethyl 3-(cyanomethoxy)-6-methylpyrido[1,2-a]indole-10-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(cyanomethoxy)-6-methylpyrido[1,2-a]indole-10-carboxylate is sourced from PubChem (CID 66667145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).