6-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione

C21H13N3O3 — CID 1107337

IUPAC6-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCc1ccc2oc(-c3cccc(N4C(=O)c5cccnc5C4=O)c3)nc2c1
InChIInChI=1S/C21H13N3O3/c1-12-7-8-17-16(10-12)23-19(27-17)13-4-2-5-14(11-13)24-20(25)15-6-3-9-22-18(15)21(24)26/h2-11H,1H3
InChIKeyIDDXWIJBRNYNPH-UHFFFAOYSA-N
MW355.35 g/mol
LogP4.00
Rot. Bonds2

About 6-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione

6-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione (PubChem CID 1107337) has the molecular formula C21H13N3O3 and a molecular weight of 355.35 g/mol. Its IUPAC name is 6-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name6-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione
PubChem CID1107337
Molecular FormulaC21H13N3O3
Molecular Weight355.35 g/mol
Exact Mass355.10
IUPAC Name6-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione
SMILESCc1ccc2oc(-c3cccc(N4C(=O)c5cccnc5C4=O)c3)nc2c1
InChIInChI=1S/C21H13N3O3/c1-12-7-8-17-16(10-12)23-19(27-17)13-4-2-5-14(11-13)24-20(25)15-6-3-9-22-18(15)21(24)26/h2-11H,1H3
InChIKeyIDDXWIJBRNYNPH-UHFFFAOYSA-N
XLogP4.00
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 6-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione (CID 1107337) is 6-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 6-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 6-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione is Cc1ccc2oc(-c3cccc(N4C(=O)c5cccnc5C4=O)c3)nc2c1.
What is the InChIKey of 6-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione?
The InChIKey is IDDXWIJBRNYNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O3/c1-12-7-8-17-16(10-12)23-19(27-17)13-4-2-5-14(11-13)24-20(25)15-6-3-9-22-18(15)21(24)26/h2-11H,1H3.
What are the key properties of 6-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione?
6-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione has a molecular weight of 355.35 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrolo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 1107337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).