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

C22H21N3O2 — CID 3244523

IUPAC6-(4-ethoxyphenyl)-7-(4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(C)cc2)cc1
InChIInChI=1S/C22H21N3O2/c1-3-27-18-12-10-17(11-13-18)25-21(24-16-8-6-15(2)7-9-16)20-19(22(25)26)5-4-14-23-20/h4-14,21,24H,3H2,1-2H3
InChIKeyKPZXSMXLBZMPHW-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.56
Rot. Bonds5

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

6-(4-ethoxyphenyl)-7-(4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 3244523) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-7-(4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-7-(4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID3244523
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name6-(4-ethoxyphenyl)-7-(4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(C)cc2)cc1
InChIInChI=1S/C22H21N3O2/c1-3-27-18-12-10-17(11-13-18)25-21(24-16-8-6-15(2)7-9-16)20-19(22(25)26)5-4-14-23-20/h4-14,21,24H,3H2,1-2H3
InChIKeyKPZXSMXLBZMPHW-UHFFFAOYSA-N
XLogP4.56
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-7-(4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-(4-ethoxyphenyl)-7-(4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 3244523) is 6-(4-ethoxyphenyl)-7-(4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-(4-ethoxyphenyl)-7-(4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-(4-ethoxyphenyl)-7-(4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(C)cc2)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-7-(4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is KPZXSMXLBZMPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-3-27-18-12-10-17(11-13-18)25-21(24-16-8-6-15(2)7-9-16)20-19(22(25)26)5-4-14-23-20/h4-14,21,24H,3H2,1-2H3.
What are the key properties of 6-(4-ethoxyphenyl)-7-(4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
6-(4-ethoxyphenyl)-7-(4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 359.43 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-7-(4-methylanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 3244523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).