7-(5-chloro-2-methylanilino)-6-(2,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one

C22H20ClN3O3 — CID 22582172

IUPAC7-(5-chloro-2-methylanilino)-6-(2,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(OC)c(N2C(=O)c3cccnc3C2Nc2cc(Cl)ccc2C)c1
InChIInChI=1S/C22H20ClN3O3/c1-13-6-7-14(23)11-17(13)25-21-20-16(5-4-10-24-20)22(27)26(21)18-12-15(28-2)8-9-19(18)29-3/h4-12,21,25H,1-3H3
InChIKeyYYYRYTSABUTCGR-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.83
Rot. Bonds5

About 7-(5-chloro-2-methylanilino)-6-(2,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one

7-(5-chloro-2-methylanilino)-6-(2,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 22582172) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is 7-(5-chloro-2-methylanilino)-6-(2,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-(5-chloro-2-methylanilino)-6-(2,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID22582172
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Name7-(5-chloro-2-methylanilino)-6-(2,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCOc1ccc(OC)c(N2C(=O)c3cccnc3C2Nc2cc(Cl)ccc2C)c1
InChIInChI=1S/C22H20ClN3O3/c1-13-6-7-14(23)11-17(13)25-21-20-16(5-4-10-24-20)22(27)26(21)18-12-15(28-2)8-9-19(18)29-3/h4-12,21,25H,1-3H3
InChIKeyYYYRYTSABUTCGR-UHFFFAOYSA-N
XLogP4.83
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-2-methylanilino)-6-(2,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-(5-chloro-2-methylanilino)-6-(2,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 22582172) is 7-(5-chloro-2-methylanilino)-6-(2,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-(5-chloro-2-methylanilino)-6-(2,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-(5-chloro-2-methylanilino)-6-(2,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is COc1ccc(OC)c(N2C(=O)c3cccnc3C2Nc2cc(Cl)ccc2C)c1.
What is the InChIKey of 7-(5-chloro-2-methylanilino)-6-(2,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is YYYRYTSABUTCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-13-6-7-14(23)11-17(13)25-21-20-16(5-4-10-24-20)22(27)26(21)18-12-15(28-2)8-9-19(18)29-3/h4-12,21,25H,1-3H3.
What are the key properties of 7-(5-chloro-2-methylanilino)-6-(2,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
7-(5-chloro-2-methylanilino)-6-(2,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 409.87 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-2-methylanilino)-6-(2,5-dimethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 22582172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).