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

C17H21NO4 — CID 14146249

IUPAC2-[1-ethyl-8-(1-hydroxyethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCCC1(CC(=O)O)OCCc2c1[nH]c1c(C(C)O)cccc21
InChIInChI=1S/C17H21NO4/c1-3-17(9-14(20)21)16-13(7-8-22-17)12-6-4-5-11(10(2)19)15(12)18-16/h4-6,10,18-19H,3,7-9H2,1-2H3,(H,20,21)
InChIKeyIIJKSRXOHAISPV-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.87
Rot. Bonds4

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

2-[1-ethyl-8-(1-hydroxyethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (PubChem CID 14146249) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-[1-ethyl-8-(1-hydroxyethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-ethyl-8-(1-hydroxyethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
PubChem CID14146249
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name2-[1-ethyl-8-(1-hydroxyethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
SMILESCCC1(CC(=O)O)OCCc2c1[nH]c1c(C(C)O)cccc21
InChIInChI=1S/C17H21NO4/c1-3-17(9-14(20)21)16-13(7-8-22-17)12-6-4-5-11(10(2)19)15(12)18-16/h4-6,10,18-19H,3,7-9H2,1-2H3,(H,20,21)
InChIKeyIIJKSRXOHAISPV-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethyl-8-(1-hydroxyethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The IUPAC name of 2-[1-ethyl-8-(1-hydroxyethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid (CID 14146249) is 2-[1-ethyl-8-(1-hydroxyethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[1-ethyl-8-(1-hydroxyethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The canonical SMILES for 2-[1-ethyl-8-(1-hydroxyethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is CCC1(CC(=O)O)OCCc2c1[nH]c1c(C(C)O)cccc21.
What is the InChIKey of 2-[1-ethyl-8-(1-hydroxyethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
The InChIKey is IIJKSRXOHAISPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-3-17(9-14(20)21)16-13(7-8-22-17)12-6-4-5-11(10(2)19)15(12)18-16/h4-6,10,18-19H,3,7-9H2,1-2H3,(H,20,21).
What are the key properties of 2-[1-ethyl-8-(1-hydroxyethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid?
2-[1-ethyl-8-(1-hydroxyethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid has a molecular weight of 303.36 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethyl-8-(1-hydroxyethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid is sourced from PubChem (CID 14146249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).