acetic acid;2-benzofuran-1,3-dione;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine;2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)isoindole-1,3-dione

C34H28N6O7 — CID 160647727

About acetic acid;2-benzofuran-1,3-dione;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine;2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)isoindole-1,3-dione

acetic acid;2-benzofuran-1,3-dione;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine;2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)isoindole-1,3-dione (PubChem CID 160647727) has the molecular formula C34H28N6O7 and a molecular weight of 632.63 g/mol. Its IUPAC name is acetic acid;2-benzofuran-1,3-dione;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine;2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: acetic acid;2-benzofuran-1,3-dione;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine;2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)isoindole-1,3-dione
• PubChem CID: 160647727
• Molecular Formula: C34H28N6O7
• Molecular Weight: 632.63 g/mol
• Exact Mass: 632.20
• IUPAC Name: acetic acid;2-benzofuran-1,3-dione;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine;2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)isoindole-1,3-dione
• SMILES: CC(=O)O.NCc1ccnc2[nH]ccc12.O=C1OC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1Cc1ccnc2[nH]ccc12
• InChI: InChI=1S/C16H11N3O2.C8H9N3.C8H4O3.C2H4O2/c20-15-12-3-1-2-4-13(12)16(21)19(15)9-10-5-7-17-14-11(10)6-8-18-14;9-5-6-1-3-10-8-7(6)2-4-11-8;9-7-5-3-1-2-4-6(5)8(10)11-7;1-2(3)4/h1-8H,9H2,(H,17,18);1-4H,5,9H2,(H,10,11);1-4H;1H3,(H,3,4)
• InChIKey: XYGSDUMKUVSXDK-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 201.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.63
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-benzofuran-1,3-dione;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine;2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)isoindole-1,3-dione?

The IUPAC name of acetic acid;2-benzofuran-1,3-dione;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine;2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)isoindole-1,3-dione (CID 160647727) is acetic acid;2-benzofuran-1,3-dione;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine;2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)isoindole-1,3-dione.

What is the SMILES notation for acetic acid;2-benzofuran-1,3-dione;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine;2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)isoindole-1,3-dione?

The canonical SMILES for acetic acid;2-benzofuran-1,3-dione;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine;2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)isoindole-1,3-dione is CC(=O)O.NCc1ccnc2[nH]ccc12.O=C1OC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1Cc1ccnc2[nH]ccc12.

What is the InChIKey of acetic acid;2-benzofuran-1,3-dione;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine;2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)isoindole-1,3-dione?

The InChIKey is XYGSDUMKUVSXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O2.C8H9N3.C8H4O3.C2H4O2/c20-15-12-3-1-2-4-13(12)16(21)19(15)9-10-5-7-17-14-11(10)6-8-18-14;9-5-6-1-3-10-8-7(6)2-4-11-8;9-7-5-3-1-2-4-6(5)8(10)11-7;1-2(3)4/h1-8H,9H2,(H,17,18);1-4H,5,9H2,(H,10,11);1-4H;1H3,(H,3,4).

What are the key properties of acetic acid;2-benzofuran-1,3-dione;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine;2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)isoindole-1,3-dione?

acetic acid;2-benzofuran-1,3-dione;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine;2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)isoindole-1,3-dione has a molecular weight of 632.63 g/mol, XLogP of 4.47, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;2-benzofuran-1,3-dione;1H-pyrrolo[2,3-b]pyridin-4-ylmethanamine;2-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 160647727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).