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

C20H16BrN3O — CID 22582369

IUPAC7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(N2C(=O)c3cccnc3C2Nc2cccc(Br)c2)cc1
InChIInChI=1S/C20H16BrN3O/c1-13-7-9-16(10-8-13)24-19(23-15-5-2-4-14(21)12-15)18-17(20(24)25)6-3-11-22-18/h2-12,19,23H,1H3
InChIKeyRGMCWBHISAOEOB-UHFFFAOYSA-N
MW394.27 g/mol
LogP4.92
Rot. Bonds3

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

7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 22582369) has the molecular formula C20H16BrN3O and a molecular weight of 394.27 g/mol. Its IUPAC name is 7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID22582369
Molecular FormulaC20H16BrN3O
Molecular Weight394.27 g/mol
Exact Mass393.05
IUPAC Name7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccc(N2C(=O)c3cccnc3C2Nc2cccc(Br)c2)cc1
InChIInChI=1S/C20H16BrN3O/c1-13-7-9-16(10-8-13)24-19(23-15-5-2-4-14(21)12-15)18-17(20(24)25)6-3-11-22-18/h2-12,19,23H,1H3
InChIKeyRGMCWBHISAOEOB-UHFFFAOYSA-N
XLogP4.92
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 22582369) is 7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1ccc(N2C(=O)c3cccnc3C2Nc2cccc(Br)c2)cc1.
What is the InChIKey of 7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is RGMCWBHISAOEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O/c1-13-7-9-16(10-8-13)24-19(23-15-5-2-4-14(21)12-15)18-17(20(24)25)6-3-11-22-18/h2-12,19,23H,1H3.
What are the key properties of 7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one?
7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 394.27 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-bromoanilino)-6-(4-methylphenyl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 22582369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).