4-[[2-(2-hydroxyethoxycarbonyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]methyl]benzoic acid

C19H19NO6 — CID 139537897

IUPAC4-[[2-(2-hydroxyethoxycarbonyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2c(C(=O)OCCO)cc3c2CCCC3=O)cc1
InChIInChI=1S/C19H19NO6/c21-8-9-26-19(25)16-10-14-15(2-1-3-17(14)22)20(16)11-12-4-6-13(7-5-12)18(23)24/h4-7,10,21H,1-3,8-9,11H2,(H,23,24)
InChIKeyQKZARKNNZUAKTO-UHFFFAOYSA-N
MW357.36 g/mol
LogP1.90
Rot. Bonds6

About 4-[[2-(2-hydroxyethoxycarbonyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]methyl]benzoic acid

4-[[2-(2-hydroxyethoxycarbonyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]methyl]benzoic acid (PubChem CID 139537897) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is 4-[[2-(2-hydroxyethoxycarbonyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2-hydroxyethoxycarbonyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]methyl]benzoic acid
PubChem CID139537897
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name4-[[2-(2-hydroxyethoxycarbonyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(Cn2c(C(=O)OCCO)cc3c2CCCC3=O)cc1
InChIInChI=1S/C19H19NO6/c21-8-9-26-19(25)16-10-14-15(2-1-3-17(14)22)20(16)11-12-4-6-13(7-5-12)18(23)24/h4-7,10,21H,1-3,8-9,11H2,(H,23,24)
InChIKeyQKZARKNNZUAKTO-UHFFFAOYSA-N
XLogP1.90
TPSA105.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-hydroxyethoxycarbonyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-(2-hydroxyethoxycarbonyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]methyl]benzoic acid (CID 139537897) is 4-[[2-(2-hydroxyethoxycarbonyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(2-hydroxyethoxycarbonyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(2-hydroxyethoxycarbonyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]methyl]benzoic acid is O=C(O)c1ccc(Cn2c(C(=O)OCCO)cc3c2CCCC3=O)cc1.
What is the InChIKey of 4-[[2-(2-hydroxyethoxycarbonyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]methyl]benzoic acid?
The InChIKey is QKZARKNNZUAKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO6/c21-8-9-26-19(25)16-10-14-15(2-1-3-17(14)22)20(16)11-12-4-6-13(7-5-12)18(23)24/h4-7,10,21H,1-3,8-9,11H2,(H,23,24).
What are the key properties of 4-[[2-(2-hydroxyethoxycarbonyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]methyl]benzoic acid?
4-[[2-(2-hydroxyethoxycarbonyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]methyl]benzoic acid has a molecular weight of 357.36 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-hydroxyethoxycarbonyl)-4-oxo-6,7-dihydro-5H-indol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 139537897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).