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

C18H13FN2O3 — CID 90834485

IUPAC[5-cyano-1-(cyclobutadienyl)-8-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
SMILESCC(=O)OC1(C2=CC=C2)OCCc2c1[nH]c1c(F)ccc(C#N)c21
InChIInChI=1S/C18H13FN2O3/c1-10(22)24-18(12-3-2-4-12)17-13(7-8-23-18)15-11(9-20)5-6-14(19)16(15)21-17/h2-6,21H,7-8H2,1H3
InChIKeyWGPNAKJVKCNXSZ-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.96
Rot. Bonds2

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

[5-cyano-1-(cyclobutadienyl)-8-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate (PubChem CID 90834485) has the molecular formula C18H13FN2O3 and a molecular weight of 324.31 g/mol. Its IUPAC name is [5-cyano-1-(cyclobutadienyl)-8-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate.

Molecular Properties

Compound Name[5-cyano-1-(cyclobutadienyl)-8-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
PubChem CID90834485
Molecular FormulaC18H13FN2O3
Molecular Weight324.31 g/mol
Exact Mass324.09
IUPAC Name[5-cyano-1-(cyclobutadienyl)-8-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
SMILESCC(=O)OC1(C2=CC=C2)OCCc2c1[nH]c1c(F)ccc(C#N)c21
InChIInChI=1S/C18H13FN2O3/c1-10(22)24-18(12-3-2-4-12)17-13(7-8-23-18)15-11(9-20)5-6-14(19)16(15)21-17/h2-6,21H,7-8H2,1H3
InChIKeyWGPNAKJVKCNXSZ-UHFFFAOYSA-N
XLogP2.96
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-cyano-1-(cyclobutadienyl)-8-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
The IUPAC name of [5-cyano-1-(cyclobutadienyl)-8-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate (CID 90834485) is [5-cyano-1-(cyclobutadienyl)-8-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate.
What is the SMILES notation for [5-cyano-1-(cyclobutadienyl)-8-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
The canonical SMILES for [5-cyano-1-(cyclobutadienyl)-8-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate is CC(=O)OC1(C2=CC=C2)OCCc2c1[nH]c1c(F)ccc(C#N)c21.
What is the InChIKey of [5-cyano-1-(cyclobutadienyl)-8-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
The InChIKey is WGPNAKJVKCNXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O3/c1-10(22)24-18(12-3-2-4-12)17-13(7-8-23-18)15-11(9-20)5-6-14(19)16(15)21-17/h2-6,21H,7-8H2,1H3.
What are the key properties of [5-cyano-1-(cyclobutadienyl)-8-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate?
[5-cyano-1-(cyclobutadienyl)-8-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate has a molecular weight of 324.31 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-1-(cyclobutadienyl)-8-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate is sourced from PubChem (CID 90834485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).