2-[[5-[[2-[1-(2-methoxyethyl)indol-3-yl]-2-oxoacetyl]amino]-2-pyridinyl]oxy]acetic acid

C20H19N3O6 — CID 127042580

IUPAC2-[[5-[[2-[1-(2-methoxyethyl)indol-3-yl]-2-oxoacetyl]amino]-2-pyridinyl]oxy]acetic acid
SMILESCOCCn1cc(C(=O)C(=O)Nc2ccc(OCC(=O)O)nc2)c2ccccc21
InChIInChI=1S/C20H19N3O6/c1-28-9-8-23-11-15(14-4-2-3-5-16(14)23)19(26)20(27)22-13-6-7-17(21-10-13)29-12-18(24)25/h2-7,10-11H,8-9,12H2,1H3,(H,22,27)(H,24,25)
InChIKeyWNWNFLQBQZGNSZ-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.97
Rot. Bonds9

About 2-[[5-[[2-[1-(2-methoxyethyl)indol-3-yl]-2-oxoacetyl]amino]-2-pyridinyl]oxy]acetic acid

2-[[5-[[2-[1-(2-methoxyethyl)indol-3-yl]-2-oxoacetyl]amino]-2-pyridinyl]oxy]acetic acid (PubChem CID 127042580) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is 2-[[5-[[2-[1-(2-methoxyethyl)indol-3-yl]-2-oxoacetyl]amino]-2-pyridinyl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[5-[[2-[1-(2-methoxyethyl)indol-3-yl]-2-oxoacetyl]amino]-2-pyridinyl]oxy]acetic acid
PubChem CID127042580
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name2-[[5-[[2-[1-(2-methoxyethyl)indol-3-yl]-2-oxoacetyl]amino]-2-pyridinyl]oxy]acetic acid
SMILESCOCCn1cc(C(=O)C(=O)Nc2ccc(OCC(=O)O)nc2)c2ccccc21
InChIInChI=1S/C20H19N3O6/c1-28-9-8-23-11-15(14-4-2-3-5-16(14)23)19(26)20(27)22-13-6-7-17(21-10-13)29-12-18(24)25/h2-7,10-11H,8-9,12H2,1H3,(H,22,27)(H,24,25)
InChIKeyWNWNFLQBQZGNSZ-UHFFFAOYSA-N
XLogP1.97
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[2-[1-(2-methoxyethyl)indol-3-yl]-2-oxoacetyl]amino]-2-pyridinyl]oxy]acetic acid?
The IUPAC name of 2-[[5-[[2-[1-(2-methoxyethyl)indol-3-yl]-2-oxoacetyl]amino]-2-pyridinyl]oxy]acetic acid (CID 127042580) is 2-[[5-[[2-[1-(2-methoxyethyl)indol-3-yl]-2-oxoacetyl]amino]-2-pyridinyl]oxy]acetic acid.
What is the SMILES notation for 2-[[5-[[2-[1-(2-methoxyethyl)indol-3-yl]-2-oxoacetyl]amino]-2-pyridinyl]oxy]acetic acid?
The canonical SMILES for 2-[[5-[[2-[1-(2-methoxyethyl)indol-3-yl]-2-oxoacetyl]amino]-2-pyridinyl]oxy]acetic acid is COCCn1cc(C(=O)C(=O)Nc2ccc(OCC(=O)O)nc2)c2ccccc21.
What is the InChIKey of 2-[[5-[[2-[1-(2-methoxyethyl)indol-3-yl]-2-oxoacetyl]amino]-2-pyridinyl]oxy]acetic acid?
The InChIKey is WNWNFLQBQZGNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-28-9-8-23-11-15(14-4-2-3-5-16(14)23)19(26)20(27)22-13-6-7-17(21-10-13)29-12-18(24)25/h2-7,10-11H,8-9,12H2,1H3,(H,22,27)(H,24,25).
What are the key properties of 2-[[5-[[2-[1-(2-methoxyethyl)indol-3-yl]-2-oxoacetyl]amino]-2-pyridinyl]oxy]acetic acid?
2-[[5-[[2-[1-(2-methoxyethyl)indol-3-yl]-2-oxoacetyl]amino]-2-pyridinyl]oxy]acetic acid has a molecular weight of 397.39 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[2-[1-(2-methoxyethyl)indol-3-yl]-2-oxoacetyl]amino]-2-pyridinyl]oxy]acetic acid is sourced from PubChem (CID 127042580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).