methyl 2-(6-cyano-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate

C16H16N2O3 — CID 66853758

IUPACmethyl 2-(6-cyano-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
SMILESCOC(=O)CC1(C)OCCc2c1[nH]c1ccc(C#N)cc21
InChIInChI=1S/C16H16N2O3/c1-16(8-14(19)20-2)15-11(5-6-21-16)12-7-10(9-17)3-4-13(12)18-15/h3-4,7,18H,5-6,8H2,1-2H3
InChIKeyLDOZRDOJNLHFKM-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.39
Rot. Bonds2

About methyl 2-(6-cyano-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate

methyl 2-(6-cyano-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate (PubChem CID 66853758) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl 2-(6-cyano-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-cyano-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
PubChem CID66853758
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Namemethyl 2-(6-cyano-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
SMILESCOC(=O)CC1(C)OCCc2c1[nH]c1ccc(C#N)cc21
InChIInChI=1S/C16H16N2O3/c1-16(8-14(19)20-2)15-11(5-6-21-16)12-7-10(9-17)3-4-13(12)18-15/h3-4,7,18H,5-6,8H2,1-2H3
InChIKeyLDOZRDOJNLHFKM-UHFFFAOYSA-N
XLogP2.39
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(6-cyano-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-cyano-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The IUPAC name of methyl 2-(6-cyano-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate (CID 66853758) is methyl 2-(6-cyano-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate.
What is the SMILES notation for methyl 2-(6-cyano-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The canonical SMILES for methyl 2-(6-cyano-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate is COC(=O)CC1(C)OCCc2c1[nH]c1ccc(C#N)cc21.
What is the InChIKey of methyl 2-(6-cyano-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The InChIKey is LDOZRDOJNLHFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-16(8-14(19)20-2)15-11(5-6-21-16)12-7-10(9-17)3-4-13(12)18-15/h3-4,7,18H,5-6,8H2,1-2H3.
What are the key properties of methyl 2-(6-cyano-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
methyl 2-(6-cyano-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate has a molecular weight of 284.31 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-cyano-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate is sourced from PubChem (CID 66853758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).