1-[2-[(E)-1H-pyrrolo[2,3-b]pyridin-3-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid

C16H20N4O3 — CID 155518149

IUPAC1-[2-[(E)-1H-pyrrolo[2,3-b]pyridin-3-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCO/N=C/c2c[nH]c3ncccc23)C1
InChIInChI=1S/C16H20N4O3/c21-16(22)12-3-2-6-20(11-12)7-8-23-19-10-13-9-18-15-14(13)4-1-5-17-15/h1,4-5,9-10,12H,2-3,6-8,11H2,(H,17,18)(H,21,22)/b19-10+
InChIKeyHVEJDJHFZPPQCO-VXLYETTFSA-N
MW316.36 g/mol
LogP1.71
Rot. Bonds6

About 1-[2-[(E)-1H-pyrrolo[2,3-b]pyridin-3-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid

1-[2-[(E)-1H-pyrrolo[2,3-b]pyridin-3-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid (PubChem CID 155518149) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 1-[2-[(E)-1H-pyrrolo[2,3-b]pyridin-3-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(E)-1H-pyrrolo[2,3-b]pyridin-3-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid
PubChem CID155518149
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name1-[2-[(E)-1H-pyrrolo[2,3-b]pyridin-3-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(CCO/N=C/c2c[nH]c3ncccc23)C1
InChIInChI=1S/C16H20N4O3/c21-16(22)12-3-2-6-20(11-12)7-8-23-19-10-13-9-18-15-14(13)4-1-5-17-15/h1,4-5,9-10,12H,2-3,6-8,11H2,(H,17,18)(H,21,22)/b19-10+
InChIKeyHVEJDJHFZPPQCO-VXLYETTFSA-N
XLogP1.71
TPSA90.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-1H-pyrrolo[2,3-b]pyridin-3-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-[(E)-1H-pyrrolo[2,3-b]pyridin-3-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid (CID 155518149) is 1-[2-[(E)-1H-pyrrolo[2,3-b]pyridin-3-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(E)-1H-pyrrolo[2,3-b]pyridin-3-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-[(E)-1H-pyrrolo[2,3-b]pyridin-3-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(CCO/N=C/c2c[nH]c3ncccc23)C1.
What is the InChIKey of 1-[2-[(E)-1H-pyrrolo[2,3-b]pyridin-3-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid?
The InChIKey is HVEJDJHFZPPQCO-VXLYETTFSA-N. The full InChI is InChI=1S/C16H20N4O3/c21-16(22)12-3-2-6-20(11-12)7-8-23-19-10-13-9-18-15-14(13)4-1-5-17-15/h1,4-5,9-10,12H,2-3,6-8,11H2,(H,17,18)(H,21,22)/b19-10+.
What are the key properties of 1-[2-[(E)-1H-pyrrolo[2,3-b]pyridin-3-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid?
1-[2-[(E)-1H-pyrrolo[2,3-b]pyridin-3-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-1H-pyrrolo[2,3-b]pyridin-3-ylmethylideneamino]oxyethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 155518149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).