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

C15H16FNO3 — CID 69194699

IUPAC2-(1-ethyl-5-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILESCCC1(CC(=O)O)OCCc2c1[nH]c1cccc(F)c21
InChIInChI=1S/C15H16FNO3/c1-2-15(8-12(18)19)14-9(6-7-20-15)13-10(16)4-3-5-11(13)17-14/h3-5,17H,2,6-8H2,1H3,(H,18,19)
InChIKeyUEHWWVYYSVYBAD-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.96
Rot. Bonds3

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

2-(1-ethyl-5-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid (PubChem CID 69194699) has the molecular formula C15H16FNO3 and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-(1-ethyl-5-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1-ethyl-5-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
PubChem CID69194699
Molecular FormulaC15H16FNO3
Molecular Weight277.29 g/mol
Exact Mass277.11
IUPAC Name2-(1-ethyl-5-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILESCCC1(CC(=O)O)OCCc2c1[nH]c1cccc(F)c21
InChIInChI=1S/C15H16FNO3/c1-2-15(8-12(18)19)14-9(6-7-20-15)13-10(16)4-3-5-11(13)17-14/h3-5,17H,2,6-8H2,1H3,(H,18,19)
InChIKeyUEHWWVYYSVYBAD-UHFFFAOYSA-N
XLogP2.96
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Etodolac
CID 3308
(-)-Etodolac
CID 667528
(+)-Etodolac
CID 688461
Pemedolac
CID 6918042
6-Hydroxyetodolac
CID 14146232
ethyl 1-hydroxy-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylate
CID 2840871
Hcv-371
CID 3013096
1-Ethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid
CID 10988999
8-Methyl etodolac
CID 12272838
Pyrano(3,4-b)indole-1-acetic acid, 1,3,4,9-tetrahydro-1-ethyl-8-(1-hydroxyethyl)-
CID 14146249
Prodolic Acid
CID 37462
Ethyl 3-Methylindole-2-carboxylate
CID 593963

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-5-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The IUPAC name of 2-(1-ethyl-5-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid (CID 69194699) is 2-(1-ethyl-5-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid.
What is the SMILES notation for 2-(1-ethyl-5-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The canonical SMILES for 2-(1-ethyl-5-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid is CCC1(CC(=O)O)OCCc2c1[nH]c1cccc(F)c21.
What is the InChIKey of 2-(1-ethyl-5-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The InChIKey is UEHWWVYYSVYBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO3/c1-2-15(8-12(18)19)14-9(6-7-20-15)13-10(16)4-3-5-11(13)17-14/h3-5,17H,2,6-8H2,1H3,(H,18,19).
What are the key properties of 2-(1-ethyl-5-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
2-(1-ethyl-5-fluoro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid has a molecular weight of 277.29 g/mol, XLogP of 2.96, 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-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid is sourced from PubChem (CID 69194699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).