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

C15H17NO3 — CID 10988999

IUPAC2-(1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILESCCC1(CC(=O)O)OCCc2c1[nH]c1ccccc21
InChIInChI=1S/C15H17NO3/c1-2-15(9-13(17)18)14-11(7-8-19-15)10-5-3-4-6-12(10)16-14/h3-6,16H,2,7-9H2,1H3,(H,17,18)
InChIKeyOVKMSIKSGLLUIS-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.82
Rot. Bonds3

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

2-(1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid (PubChem CID 10988999) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 2-(1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
PubChem CID10988999
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name2-(1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILESCCC1(CC(=O)O)OCCc2c1[nH]c1ccccc21
InChIInChI=1S/C15H17NO3/c1-2-15(9-13(17)18)14-11(7-8-19-15)10-5-3-4-6-12(10)16-14/h3-6,16H,2,7-9H2,1H3,(H,17,18)
InChIKeyOVKMSIKSGLLUIS-UHFFFAOYSA-N
XLogP2.82
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.82
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
1,8-diethyl-1-methyl-4,9-dihydro-3H-pyrano[3,4-b]indole
CID 154191
[(1r)-5,8-Dichloro-1-Propyl-1,3,4,9-Tetrahydropyrano[3,4-B]indol-1-Yl]acetic Acid
CID 5273770
6,7,8,9-Tetrahydro-5H-carbazole-3-carboxylic acid ethyl ester
CID 827439
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

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The IUPAC name of 2-(1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid (CID 10988999) is 2-(1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid.
What is the SMILES notation for 2-(1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The canonical SMILES for 2-(1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid is CCC1(CC(=O)O)OCCc2c1[nH]c1ccccc21.
What is the InChIKey of 2-(1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The InChIKey is OVKMSIKSGLLUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-15(9-13(17)18)14-11(7-8-19-15)10-5-3-4-6-12(10)16-14/h3-6,16H,2,7-9H2,1H3,(H,17,18).
What are the key properties of 2-(1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
2-(1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid has a molecular weight of 259.30 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid is sourced from PubChem (CID 10988999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).