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

C22H21N3O3 — CID 3244217

IUPAC6-(4-ethoxyphenyl)-7-(4-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H21N3O3/c1-3-28-18-12-8-16(9-13-18)25-21(20-19(22(25)26)5-4-14-23-20)24-15-6-10-17(27-2)11-7-15/h4-14,21,24H,3H2,1-2H3
InChIKeyMTNXLQJCUPZLTI-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.26
Rot. Bonds6

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

6-(4-ethoxyphenyl)-7-(4-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 3244217) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-7-(4-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-7-(4-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID3244217
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name6-(4-ethoxyphenyl)-7-(4-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C22H21N3O3/c1-3-28-18-12-8-16(9-13-18)25-21(20-19(22(25)26)5-4-14-23-20)24-15-6-10-17(27-2)11-7-15/h4-14,21,24H,3H2,1-2H3
InChIKeyMTNXLQJCUPZLTI-UHFFFAOYSA-N
XLogP4.26
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-7-(4-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 6-(4-ethoxyphenyl)-7-(4-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 3244217) is 6-(4-ethoxyphenyl)-7-(4-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-(4-ethoxyphenyl)-7-(4-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 6-(4-ethoxyphenyl)-7-(4-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(OC)cc2)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-7-(4-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is MTNXLQJCUPZLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-3-28-18-12-8-16(9-13-18)25-21(20-19(22(25)26)5-4-14-23-20)24-15-6-10-17(27-2)11-7-15/h4-14,21,24H,3H2,1-2H3.
What are the key properties of 6-(4-ethoxyphenyl)-7-(4-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one?
6-(4-ethoxyphenyl)-7-(4-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 375.43 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-7-(4-methoxyanilino)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 3244217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).