2-[1-ethyl-8-(2,2,2-trifluoroethoxy)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid

C17H18F3NO4 — CID 21272032

IUPAC2-[1-ethyl-8-(2,2,2-trifluoroethoxy)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCCC1(CC(=O)O)OCCc2c1[nH]c1c(OCC(F)(F)F)cccc21
InChIInChI=1S/C17H18F3NO4/c1-2-16(8-13(22)23)15-11(6-7-25-16)10-4-3-5-12(14(10)21-15)24-9-17(18,19)20/h3-5,21H,2,6-9H2,1H3,(H,22,23)
InChIKeyGTZVRAQVBWRNDJ-UHFFFAOYSA-N
MW357.33 g/mol
LogP3.76
Rot. Bonds5

About 2-[1-ethyl-8-(2,2,2-trifluoroethoxy)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid

2-[1-ethyl-8-(2,2,2-trifluoroethoxy)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (PubChem CID 21272032) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is 2-[1-ethyl-8-(2,2,2-trifluoroethoxy)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-ethyl-8-(2,2,2-trifluoroethoxy)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
PubChem CID21272032
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Name2-[1-ethyl-8-(2,2,2-trifluoroethoxy)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCCC1(CC(=O)O)OCCc2c1[nH]c1c(OCC(F)(F)F)cccc21
InChIInChI=1S/C17H18F3NO4/c1-2-16(8-13(22)23)15-11(6-7-25-16)10-4-3-5-12(14(10)21-15)24-9-17(18,19)20/h3-5,21H,2,6-9H2,1H3,(H,22,23)
InChIKeyGTZVRAQVBWRNDJ-UHFFFAOYSA-N
XLogP3.76
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-8-(2,2,2-trifluoroethoxy)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The IUPAC name of 2-[1-ethyl-8-(2,2,2-trifluoroethoxy)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (CID 21272032) is 2-[1-ethyl-8-(2,2,2-trifluoroethoxy)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[1-ethyl-8-(2,2,2-trifluoroethoxy)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The canonical SMILES for 2-[1-ethyl-8-(2,2,2-trifluoroethoxy)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is CCC1(CC(=O)O)OCCc2c1[nH]c1c(OCC(F)(F)F)cccc21.
What is the InChIKey of 2-[1-ethyl-8-(2,2,2-trifluoroethoxy)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The InChIKey is GTZVRAQVBWRNDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO4/c1-2-16(8-13(22)23)15-11(6-7-25-16)10-4-3-5-12(14(10)21-15)24-9-17(18,19)20/h3-5,21H,2,6-9H2,1H3,(H,22,23).
What are the key properties of 2-[1-ethyl-8-(2,2,2-trifluoroethoxy)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
2-[1-ethyl-8-(2,2,2-trifluoroethoxy)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid has a molecular weight of 357.33 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-8-(2,2,2-trifluoroethoxy)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is sourced from PubChem (CID 21272032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).