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

C17H17FN2O3 — CID 5273766

IUPAC2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILESCCCC1(CC(=O)O)OCCc2c1[nH]c1c(F)ccc(C#N)c21
InChIInChI=1S/C17H17FN2O3/c1-2-6-17(8-13(21)22)16-11(5-7-23-17)14-10(9-19)3-4-12(18)15(14)20-16/h3-4,20H,2,5-8H2,1H3,(H,21,22)
InChIKeyXPRHNEYVMCFUIS-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.22
Rot. Bonds4

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

2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid (PubChem CID 5273766) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
PubChem CID5273766
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILESCCCC1(CC(=O)O)OCCc2c1[nH]c1c(F)ccc(C#N)c21
InChIInChI=1S/C17H17FN2O3/c1-2-6-17(8-13(21)22)16-11(5-7-23-17)14-10(9-19)3-4-12(18)15(14)20-16/h3-4,20H,2,5-8H2,1H3,(H,21,22)
InChIKeyXPRHNEYVMCFUIS-UHFFFAOYSA-N
XLogP3.22
TPSA86.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The IUPAC name of 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid (CID 5273766) is 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid.
What is the SMILES notation for 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The canonical SMILES for 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid is CCCC1(CC(=O)O)OCCc2c1[nH]c1c(F)ccc(C#N)c21.
What is the InChIKey of 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The InChIKey is XPRHNEYVMCFUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-2-6-17(8-13(21)22)16-11(5-7-23-17)14-10(9-19)3-4-12(18)15(14)20-16/h3-4,20H,2,5-8H2,1H3,(H,21,22).
What are the key properties of 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid has a molecular weight of 316.33 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-8-fluoro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid is sourced from PubChem (CID 5273766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).