methyl 2-(5-cyano-1-ethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetate

C17H16N2O4 — CID 67618607

IUPACmethyl 2-(5-cyano-1-ethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetate
SMILESCCC1(CC(=O)OC)OCC(=O)c2c1[nH]c1cccc(C#N)c21
InChIInChI=1S/C17H16N2O4/c1-3-17(7-13(21)22-2)16-15(12(20)9-23-17)14-10(8-18)5-4-6-11(14)19-16/h4-6,19H,3,7,9H2,1-2H3
InChIKeyKMJJGLATEUPSIJ-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.42
Rot. Bonds3

About methyl 2-(5-cyano-1-ethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetate

methyl 2-(5-cyano-1-ethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetate (PubChem CID 67618607) has the molecular formula C17H16N2O4 and a molecular weight of 312.32 g/mol. Its IUPAC name is methyl 2-(5-cyano-1-ethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5-cyano-1-ethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetate
PubChem CID67618607
Molecular FormulaC17H16N2O4
Molecular Weight312.32 g/mol
Exact Mass312.11
IUPAC Namemethyl 2-(5-cyano-1-ethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetate
SMILESCCC1(CC(=O)OC)OCC(=O)c2c1[nH]c1cccc(C#N)c21
InChIInChI=1S/C17H16N2O4/c1-3-17(7-13(21)22-2)16-15(12(20)9-23-17)14-10(8-18)5-4-6-11(14)19-16/h4-6,19H,3,7,9H2,1-2H3
InChIKeyKMJJGLATEUPSIJ-UHFFFAOYSA-N
XLogP2.42
TPSA92.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-cyano-1-ethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetate?
The IUPAC name of methyl 2-(5-cyano-1-ethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetate (CID 67618607) is methyl 2-(5-cyano-1-ethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetate.
What is the SMILES notation for methyl 2-(5-cyano-1-ethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetate?
The canonical SMILES for methyl 2-(5-cyano-1-ethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetate is CCC1(CC(=O)OC)OCC(=O)c2c1[nH]c1cccc(C#N)c21.
What is the InChIKey of methyl 2-(5-cyano-1-ethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetate?
The InChIKey is KMJJGLATEUPSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-3-17(7-13(21)22-2)16-15(12(20)9-23-17)14-10(8-18)5-4-6-11(14)19-16/h4-6,19H,3,7,9H2,1-2H3.
What are the key properties of methyl 2-(5-cyano-1-ethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetate?
methyl 2-(5-cyano-1-ethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetate has a molecular weight of 312.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-cyano-1-ethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetate is sourced from PubChem (CID 67618607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).