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

C16H18FNO3 — CID 21099131

IUPAC2-(1-ethyl-5-fluoro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILESCCC1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(F)c21
InChIInChI=1S/C16H18FNO3/c1-3-16(8-12(19)20)15-10(6-7-21-16)13-11(17)5-4-9(2)14(13)18-15/h4-5,18H,3,6-8H2,1-2H3,(H,19,20)
InChIKeyYAJQIOQFDOOEFY-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.27
Rot. Bonds3

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

2-(1-ethyl-5-fluoro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid (PubChem CID 21099131) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-(1-ethyl-5-fluoro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1-ethyl-5-fluoro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
PubChem CID21099131
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name2-(1-ethyl-5-fluoro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILESCCC1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(F)c21
InChIInChI=1S/C16H18FNO3/c1-3-16(8-12(19)20)15-10(6-7-21-16)13-11(17)5-4-9(2)14(13)18-15/h4-5,18H,3,6-8H2,1-2H3,(H,19,20)
InChIKeyYAJQIOQFDOOEFY-UHFFFAOYSA-N
XLogP3.27
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-5-fluoro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The IUPAC name of 2-(1-ethyl-5-fluoro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid (CID 21099131) is 2-(1-ethyl-5-fluoro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid.
What is the SMILES notation for 2-(1-ethyl-5-fluoro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The canonical SMILES for 2-(1-ethyl-5-fluoro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid is CCC1(CC(=O)O)OCCc2c1[nH]c1c(C)ccc(F)c21.
What is the InChIKey of 2-(1-ethyl-5-fluoro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The InChIKey is YAJQIOQFDOOEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO3/c1-3-16(8-12(19)20)15-10(6-7-21-16)13-11(17)5-4-9(2)14(13)18-15/h4-5,18H,3,6-8H2,1-2H3,(H,19,20).
What are the key properties of 2-(1-ethyl-5-fluoro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
2-(1-ethyl-5-fluoro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid has a molecular weight of 291.32 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-5-fluoro-8-methyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid is sourced from PubChem (CID 21099131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).