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

C17H17F4NO3 — CID 21099105

IUPAC2-[8-fluoro-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCCCC1(CC(=O)O)OCCc2c1[nH]c1c(F)ccc(C(F)(F)F)c21
InChIInChI=1S/C17H17F4NO3/c1-2-6-16(8-12(23)24)15-9(5-7-25-16)13-10(17(19,20)21)3-4-11(18)14(13)22-15/h3-4,22H,2,5-8H2,1H3,(H,23,24)
InChIKeyOSCAWJLLSXGYJS-UHFFFAOYSA-N
MW359.32 g/mol
LogP4.37
Rot. Bonds4

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

2-[8-fluoro-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (PubChem CID 21099105) has the molecular formula C17H17F4NO3 and a molecular weight of 359.32 g/mol. Its IUPAC name is 2-[8-fluoro-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[8-fluoro-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
PubChem CID21099105
Molecular FormulaC17H17F4NO3
Molecular Weight359.32 g/mol
Exact Mass359.11
IUPAC Name2-[8-fluoro-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCCCC1(CC(=O)O)OCCc2c1[nH]c1c(F)ccc(C(F)(F)F)c21
InChIInChI=1S/C17H17F4NO3/c1-2-6-16(8-12(23)24)15-9(5-7-25-16)13-10(17(19,20)21)3-4-11(18)14(13)22-15/h3-4,22H,2,5-8H2,1H3,(H,23,24)
InChIKeyOSCAWJLLSXGYJS-UHFFFAOYSA-N
XLogP4.37
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.32
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The IUPAC name of 2-[8-fluoro-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (CID 21099105) is 2-[8-fluoro-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[8-fluoro-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The canonical SMILES for 2-[8-fluoro-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is CCCC1(CC(=O)O)OCCc2c1[nH]c1c(F)ccc(C(F)(F)F)c21.
What is the InChIKey of 2-[8-fluoro-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The InChIKey is OSCAWJLLSXGYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4NO3/c1-2-6-16(8-12(23)24)15-9(5-7-25-16)13-10(17(19,20)21)3-4-11(18)14(13)22-15/h3-4,22H,2,5-8H2,1H3,(H,23,24).
What are the key properties of 2-[8-fluoro-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
2-[8-fluoro-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid has a molecular weight of 359.32 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is sourced from PubChem (CID 21099105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).