methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;2-[(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)methyl]-1-benzofuran-7-carboxylic acid

C35H26N4O8 — CID 175764903

About methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;2-[(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)methyl]-1-benzofuran-7-carboxylic acid

methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;2-[(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)methyl]-1-benzofuran-7-carboxylic acid (PubChem CID 175764903) has the molecular formula C35H26N4O8 and a molecular weight of 630.61 g/mol. Its IUPAC name is methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;2-[(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)methyl]-1-benzofuran-7-carboxylic acid.

Molecular Properties

• Compound Name: methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;2-[(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)methyl]-1-benzofuran-7-carboxylic acid
• PubChem CID: 175764903
• Molecular Formula: C35H26N4O8
• Molecular Weight: 630.61 g/mol
• Exact Mass: 630.18
• IUPAC Name: methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;2-[(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)methyl]-1-benzofuran-7-carboxylic acid
• SMILES: COC(=O)c1cccc2cc(CN3Cc4ccncc4C3=O)oc12.O=C(O)c1cccc2cc(CN3Cc4cccnc4C3=O)oc12
• InChI: InChI=1S/C18H14N2O4.C17H12N2O4/c1-23-18(22)14-4-2-3-11-7-13(24-16(11)14)10-20-9-12-5-6-19-8-15(12)17(20)21;20-16-14-11(4-2-6-18-14)8-19(16)9-12-7-10-3-1-5-13(17(21)22)15(10)23-12/h2-8H,9-10H2,1H3;1-7H,8-9H2,(H,21,22)
• InChIKey: LMFFYDQMDZDLRN-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 156.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.61
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;2-[(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)methyl]-1-benzofuran-7-carboxylic acid?

The IUPAC name of methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;2-[(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)methyl]-1-benzofuran-7-carboxylic acid (CID 175764903) is methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;2-[(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)methyl]-1-benzofuran-7-carboxylic acid.

What is the SMILES notation for methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;2-[(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)methyl]-1-benzofuran-7-carboxylic acid?

The canonical SMILES for methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;2-[(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)methyl]-1-benzofuran-7-carboxylic acid is COC(=O)c1cccc2cc(CN3Cc4ccncc4C3=O)oc12.O=C(O)c1cccc2cc(CN3Cc4cccnc4C3=O)oc12.

What is the InChIKey of methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;2-[(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)methyl]-1-benzofuran-7-carboxylic acid?

The InChIKey is LMFFYDQMDZDLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4.C17H12N2O4/c1-23-18(22)14-4-2-3-11-7-13(24-16(11)14)10-20-9-12-5-6-19-8-15(12)17(20)21;20-16-14-11(4-2-6-18-14)8-19(16)9-12-7-10-3-1-5-13(17(21)22)15(10)23-12/h2-8H,9-10H2,1H3;1-7H,8-9H2,(H,21,22).

What are the key properties of methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;2-[(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)methyl]-1-benzofuran-7-carboxylic acid?

methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;2-[(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)methyl]-1-benzofuran-7-carboxylic acid has a molecular weight of 630.61 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl)methyl]-1-benzofuran-7-carboxylate;2-[(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)methyl]-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 175764903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).