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

C22H20BrN3O2 — CID 20866736

IUPAC7-(4-bromo-3-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C22H20BrN3O2/c1-3-28-17-9-7-16(8-10-17)26-21(20-18(22(26)27)5-4-12-24-20)25-15-6-11-19(23)14(2)13-15/h4-13,21,25H,3H2,1-2H3
InChIKeyAWFDVHNWHUHKFG-UHFFFAOYSA-N
MW438.33 g/mol
LogP5.32
Rot. Bonds5

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

7-(4-bromo-3-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 20866736) has the molecular formula C22H20BrN3O2 and a molecular weight of 438.33 g/mol. Its IUPAC name is 7-(4-bromo-3-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-(4-bromo-3-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID20866736
Molecular FormulaC22H20BrN3O2
Molecular Weight438.33 g/mol
Exact Mass437.07
IUPAC Name7-(4-bromo-3-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(Br)c(C)c2)cc1
InChIInChI=1S/C22H20BrN3O2/c1-3-28-17-9-7-16(8-10-17)26-21(20-18(22(26)27)5-4-12-24-20)25-15-6-11-19(23)14(2)13-15/h4-13,21,25H,3H2,1-2H3
InChIKeyAWFDVHNWHUHKFG-UHFFFAOYSA-N
XLogP5.32
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.33
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(4-bromo-3-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-(4-bromo-3-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 20866736) is 7-(4-bromo-3-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-(4-bromo-3-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-(4-bromo-3-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is CCOc1ccc(N2C(=O)c3cccnc3C2Nc2ccc(Br)c(C)c2)cc1.
What is the InChIKey of 7-(4-bromo-3-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is AWFDVHNWHUHKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O2/c1-3-28-17-9-7-16(8-10-17)26-21(20-18(22(26)27)5-4-12-24-20)25-15-6-11-19(23)14(2)13-15/h4-13,21,25H,3H2,1-2H3.
What are the key properties of 7-(4-bromo-3-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
7-(4-bromo-3-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 438.33 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromo-3-methylanilino)-6-(4-ethoxyphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 20866736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).