2-[7-(4-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

C22H15ClN4O3 — CID 137014355

IUPAC2-[7-(4-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
SMILESCn1nc(-c2cc3nccc(C(=O)O)c3[nH]2)c2cccc(Oc3ccc(Cl)cc3)c21
InChIInChI=1S/C22H15ClN4O3/c1-27-21-14(3-2-4-18(21)30-13-7-5-12(23)6-8-13)20(26-27)17-11-16-19(25-17)15(22(28)29)9-10-24-16/h2-11,25H,1H3,(H,28,29)
InChIKeyOALOKVYWJLKHMW-UHFFFAOYSA-N
MW418.84 g/mol
LogP5.26
Rot. Bonds4

About 2-[7-(4-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

2-[7-(4-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (PubChem CID 137014355) has the molecular formula C22H15ClN4O3 and a molecular weight of 418.84 g/mol. Its IUPAC name is 2-[7-(4-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name2-[7-(4-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
PubChem CID137014355
Molecular FormulaC22H15ClN4O3
Molecular Weight418.84 g/mol
Exact Mass418.08
IUPAC Name2-[7-(4-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
SMILESCn1nc(-c2cc3nccc(C(=O)O)c3[nH]2)c2cccc(Oc3ccc(Cl)cc3)c21
InChIInChI=1S/C22H15ClN4O3/c1-27-21-14(3-2-4-18(21)30-13-7-5-12(23)6-8-13)20(26-27)17-11-16-19(25-17)15(22(28)29)9-10-24-16/h2-11,25H,1H3,(H,28,29)
InChIKeyOALOKVYWJLKHMW-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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Related Compounds

2-[7-(2-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 137014337
2-[7-(4-chloro-N-methylanilino)-2-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 137014313
2-[6-(4-methoxy-N-methylanilino)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 137014274
2-[7-(N-ethylanilino)-2-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 137014322
2-phenyl-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 86280871
2-[6-(N-ethylanilino)-2-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
CID 137014390
6-(2-chlorophenoxy)quinoline-4-carboxylic acid
CID 102941682
6-[6-(4-chlorophenoxy)-2-methylindazol-3-yl]-5H-cyclopenta[b]pyridine-4-carboxylic acid
CID 149395045
6-(7-chloroquinolin-4-yl)oxynaphthalene-1-carboxylic acid
CID 59590548
3-(4-chlorophenoxy)pyridine-4-carboxylic acid
CID 114288873
4-(4-chlorophenoxy)quinoline-3-carboxylic acid
CID 61339884
4-chloro-2-quinolin-4-yloxybenzoic acid
CID 61395926

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The IUPAC name of 2-[7-(4-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid (CID 137014355) is 2-[7-(4-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid.
What is the SMILES notation for 2-[7-(4-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The canonical SMILES for 2-[7-(4-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid is Cn1nc(-c2cc3nccc(C(=O)O)c3[nH]2)c2cccc(Oc3ccc(Cl)cc3)c21.
What is the InChIKey of 2-[7-(4-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
The InChIKey is OALOKVYWJLKHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN4O3/c1-27-21-14(3-2-4-18(21)30-13-7-5-12(23)6-8-13)20(26-27)17-11-16-19(25-17)15(22(28)29)9-10-24-16/h2-11,25H,1H3,(H,28,29).
What are the key properties of 2-[7-(4-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid?
2-[7-(4-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-(4-chlorophenoxy)-1-methylindazol-3-yl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid is sourced from PubChem (CID 137014355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).