2-(1,8-diethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetic acid

C17H19NO4 — CID 11266595

IUPAC2-(1,8-diethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILESCCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3=O
InChIInChI=1S/C17H19NO4/c1-3-10-6-5-7-11-14-12(19)9-22-17(4-2,8-13(20)21)16(14)18-15(10)11/h5-7,18H,3-4,8-9H2,1-2H3,(H,20,21)
InChIKeyHNWLARFJUBQIQT-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.02
Rot. Bonds4

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

2-(1,8-diethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetic acid (PubChem CID 11266595) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-(1,8-diethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1,8-diethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetic acid
PubChem CID11266595
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name2-(1,8-diethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILESCCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3=O
InChIInChI=1S/C17H19NO4/c1-3-10-6-5-7-11-14-12(19)9-22-17(4-2,8-13(20)21)16(14)18-15(10)11/h5-7,18H,3-4,8-9H2,1-2H3,(H,20,21)
InChIKeyHNWLARFJUBQIQT-UHFFFAOYSA-N
XLogP3.02
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Etodolac
CID 3308
(-)-Etodolac
CID 667528
(+)-Etodolac
CID 688461
Pemedolac
CID 6918042
6-Hydroxyetodolac
CID 14146232
Hcv-371
CID 3013096
1-Ethyl-1,3,4,9-tetrahydropyrano(3,4-b)indole-1-acetic acid
CID 10988999
Coproverdine
CID 9796387
1-hydroxy-3-methoxy-1,2-dimethyl-9H-carbazol-4-one
CID 3082757
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,8-diethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetic acid?
The IUPAC name of 2-(1,8-diethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetic acid (CID 11266595) is 2-(1,8-diethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetic acid.
What is the SMILES notation for 2-(1,8-diethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetic acid?
The canonical SMILES for 2-(1,8-diethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetic acid is CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3=O.
What is the InChIKey of 2-(1,8-diethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetic acid?
The InChIKey is HNWLARFJUBQIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-3-10-6-5-7-11-14-12(19)9-22-17(4-2,8-13(20)21)16(14)18-15(10)11/h5-7,18H,3-4,8-9H2,1-2H3,(H,20,21).
What are the key properties of 2-(1,8-diethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetic acid?
2-(1,8-diethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetic acid has a molecular weight of 301.34 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,8-diethyl-4-oxo-9H-pyrano[3,4-b]indol-1-yl)acetic acid is sourced from PubChem (CID 11266595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).