ethyl 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate

C19H21FN2O3 — CID 23401462

IUPACethyl 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
SMILESCCCC1(CC(=O)OCC)OCCc2c1[nH]c1c(F)ccc(C#N)c21
InChIInChI=1S/C19H21FN2O3/c1-3-8-19(10-15(23)24-4-2)18-13(7-9-25-19)16-12(11-21)5-6-14(20)17(16)22-18/h5-6,22H,3-4,7-10H2,1-2H3
InChIKeyLSTYYJWWWQFCJZ-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.70
Rot. Bonds5

About ethyl 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate

ethyl 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate (PubChem CID 23401462) has the molecular formula C19H21FN2O3 and a molecular weight of 344.39 g/mol. Its IUPAC name is ethyl 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
PubChem CID23401462
Molecular FormulaC19H21FN2O3
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Nameethyl 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate
SMILESCCCC1(CC(=O)OCC)OCCc2c1[nH]c1c(F)ccc(C#N)c21
InChIInChI=1S/C19H21FN2O3/c1-3-8-19(10-15(23)24-4-2)18-13(7-9-25-19)16-12(11-21)5-6-14(20)17(16)22-18/h5-6,22H,3-4,7-10H2,1-2H3
InChIKeyLSTYYJWWWQFCJZ-UHFFFAOYSA-N
XLogP3.70
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The IUPAC name of ethyl 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate (CID 23401462) is ethyl 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The canonical SMILES for ethyl 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate is CCCC1(CC(=O)OCC)OCCc2c1[nH]c1c(F)ccc(C#N)c21.
What is the InChIKey of ethyl 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
The InChIKey is LSTYYJWWWQFCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3/c1-3-8-19(10-15(23)24-4-2)18-13(7-9-25-19)16-12(11-21)5-6-14(20)17(16)22-18/h5-6,22H,3-4,7-10H2,1-2H3.
What are the key properties of ethyl 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate?
ethyl 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate has a molecular weight of 344.39 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetate is sourced from PubChem (CID 23401462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).