2-(1,8-diethyl-6-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid

C17H21NO4 — CID 14146232

IUPAC2-(1,8-diethyl-6-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILESCCc1cc(O)cc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3
InChIInChI=1S/C17H21NO4/c1-3-10-7-11(19)8-13-12-5-6-22-17(4-2,9-14(20)21)16(12)18-15(10)13/h7-8,18-19H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyGQHWDDBALZVXBU-UHFFFAOYSA-N
MW303.36 g/mol
LogP3.09
Rot. Bonds4

About 2-(1,8-diethyl-6-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid

2-(1,8-diethyl-6-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid (PubChem CID 14146232) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-(1,8-diethyl-6-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(1,8-diethyl-6-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
PubChem CID14146232
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-(1,8-diethyl-6-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
SMILESCCc1cc(O)cc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3
InChIInChI=1S/C17H21NO4/c1-3-10-7-11(19)8-13-12-5-6-22-17(4-2,9-14(20)21)16(12)18-15(10)13/h7-8,18-19H,3-6,9H2,1-2H3,(H,20,21)
InChIKeyGQHWDDBALZVXBU-UHFFFAOYSA-N
XLogP3.09
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-(1,8-diethyl-6-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,8-diethyl-6-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The IUPAC name of 2-(1,8-diethyl-6-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid (CID 14146232) is 2-(1,8-diethyl-6-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid.
What is the SMILES notation for 2-(1,8-diethyl-6-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The canonical SMILES for 2-(1,8-diethyl-6-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid is CCc1cc(O)cc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3.
What is the InChIKey of 2-(1,8-diethyl-6-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
The InChIKey is GQHWDDBALZVXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-3-10-7-11(19)8-13-12-5-6-22-17(4-2,9-14(20)21)16(12)18-15(10)13/h7-8,18-19H,3-6,9H2,1-2H3,(H,20,21).
What are the key properties of 2-(1,8-diethyl-6-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid?
2-(1,8-diethyl-6-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid has a molecular weight of 303.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,8-diethyl-6-hydroxy-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid is sourced from PubChem (CID 14146232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).