2-[7-(2-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

C22H15ClN4O3 — CID 137014337

IUPAC2-[7-(2-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
SMILESCn1nc(-c2cc3nccc(C(=O)O)c3[nH]2)c2cccc(Oc3ccccc3Cl)c21
InChIInChI=1S/C22H15ClN4O3/c1-27-21-12(5-4-8-18(21)30-17-7-3-2-6-14(17)23)20(26-27)16-11-15-19(25-16)13(22(28)29)9-10-24-15/h2-11,25H,1H3,(H,28,29)
InChIKeyXLMZNNOWSFOPHA-UHFFFAOYSA-N
MW418.84 g/mol
LogP5.26
Rot. Bonds4

About 2-[7-(2-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

2-[7-(2-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (PubChem CID 137014337) has the molecular formula C22H15ClN4O3 and a molecular weight of 418.84 g/mol. Its IUPAC name is 2-[7-(2-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name2-[7-(2-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
PubChem CID137014337
Molecular FormulaC22H15ClN4O3
Molecular Weight418.84 g/mol
Exact Mass418.08
IUPAC Name2-[7-(2-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
SMILESCn1nc(-c2cc3nccc(C(=O)O)c3[nH]2)c2cccc(Oc3ccccc3Cl)c21
InChIInChI=1S/C22H15ClN4O3/c1-27-21-12(5-4-8-18(21)30-17-7-3-2-6-14(17)23)20(26-27)16-11-15-19(25-16)13(22(28)29)9-10-24-15/h2-11,25H,1H3,(H,28,29)
InChIKeyXLMZNNOWSFOPHA-UHFFFAOYSA-N
XLogP5.26
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.84
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 2-[7-(2-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (CID 137014337) is 2-[7-(2-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 2-[7-(2-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 2-[7-(2-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid is Cn1nc(-c2cc3nccc(C(=O)O)c3[nH]2)c2cccc(Oc3ccccc3Cl)c21.
What is the InChIKey of 2-[7-(2-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is XLMZNNOWSFOPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O3/c1-27-21-12(5-4-8-18(21)30-17-7-3-2-6-14(17)23)20(26-27)16-11-15-19(25-16)13(22(28)29)9-10-24-15/h2-11,25H,1H3,(H,28,29).
What are the key properties of 2-[7-(2-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
2-[7-(2-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid has a molecular weight of 418.84 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 137014337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).