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

C21H18ClN3O2 — CID 3236480

IUPAC7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClN3O2/c1-2-27-17-11-9-16(10-12-17)25-20(24-15-7-5-14(22)6-8-15)19-18(21(25)26)4-3-13-23-19/h3-13,20,24H,2H2,1H3
InChIKeyCNDLDOBKYZAELP-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.90
Rot. Bonds5

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

7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 3236480) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID3236480
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H18ClN3O2/c1-2-27-17-11-9-16(10-12-17)25-20(24-15-7-5-14(22)6-8-15)19-18(21(25)26)4-3-13-23-19/h3-13,20,24H,2H2,1H3
InChIKeyCNDLDOBKYZAELP-UHFFFAOYSA-N
XLogP4.90
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 3236480) is 7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is CNDLDOBKYZAELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-2-27-17-11-9-16(10-12-17)25-20(24-15-7-5-14(22)6-8-15)19-18(21(25)26)4-3-13-23-19/h3-13,20,24H,2H2,1H3.
What are the key properties of 7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 379.85 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chloroanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 3236480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).