6-chloro-1-(2-methoxyethyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid

C22H22Cl2N4O6 — CID 158881760

IUPAC6-chloro-1-(2-methoxyethyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid
SMILESCOCCn1ccc2nc(C(=O)O)c(Cl)cc21.COCCn1ccc2nc(C(=O)O)c(Cl)cc21
InChIInChI=1S/2C11H11ClN2O3/c2*1-17-5-4-14-3-2-8-9(14)6-7(12)10(13-8)11(15)16/h2*2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyJDCOZTHQIPCYLE-UHFFFAOYSA-N
MW509.35 g/mol
LogP4.07
Rot. Bonds8

About 6-chloro-1-(2-methoxyethyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid

6-chloro-1-(2-methoxyethyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid (PubChem CID 158881760) has the molecular formula C22H22Cl2N4O6 and a molecular weight of 509.35 g/mol. Its IUPAC name is 6-chloro-1-(2-methoxyethyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name6-chloro-1-(2-methoxyethyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid
PubChem CID158881760
Molecular FormulaC22H22Cl2N4O6
Molecular Weight509.35 g/mol
Exact Mass508.09
IUPAC Name6-chloro-1-(2-methoxyethyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid
SMILESCOCCn1ccc2nc(C(=O)O)c(Cl)cc21.COCCn1ccc2nc(C(=O)O)c(Cl)cc21
InChIInChI=1S/2C11H11ClN2O3/c2*1-17-5-4-14-3-2-8-9(14)6-7(12)10(13-8)11(15)16/h2*2-3,6H,4-5H2,1H3,(H,15,16)
InChIKeyJDCOZTHQIPCYLE-UHFFFAOYSA-N
XLogP4.07
TPSA128.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.35
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(2-methoxyethyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid?
The IUPAC name of 6-chloro-1-(2-methoxyethyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid (CID 158881760) is 6-chloro-1-(2-methoxyethyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid.
What is the SMILES notation for 6-chloro-1-(2-methoxyethyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid?
The canonical SMILES for 6-chloro-1-(2-methoxyethyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid is COCCn1ccc2nc(C(=O)O)c(Cl)cc21.COCCn1ccc2nc(C(=O)O)c(Cl)cc21.
What is the InChIKey of 6-chloro-1-(2-methoxyethyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid?
The InChIKey is JDCOZTHQIPCYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H11ClN2O3/c2*1-17-5-4-14-3-2-8-9(14)6-7(12)10(13-8)11(15)16/h2*2-3,6H,4-5H2,1H3,(H,15,16).
What are the key properties of 6-chloro-1-(2-methoxyethyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid?
6-chloro-1-(2-methoxyethyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid has a molecular weight of 509.35 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(2-methoxyethyl)pyrrolo[3,2-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 158881760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).