6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-2-methyl-3-methylideneisoindol-1-one

C28H24ClN3O3 — CID 158910476

About 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-2-methyl-3-methylideneisoindol-1-one

6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-2-methyl-3-methylideneisoindol-1-one (PubChem CID 158910476) has the molecular formula C28H24ClN3O3 and a molecular weight of 485.97 g/mol. Its IUPAC name is 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-2-methyl-3-methylideneisoindol-1-one.

Molecular Properties

• Compound Name: 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-2-methyl-3-methylideneisoindol-1-one
• PubChem CID: 158910476
• Molecular Formula: C28H24ClN3O3
• Molecular Weight: 485.97 g/mol
• Exact Mass: 485.15
• IUPAC Name: 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-2-methyl-3-methylideneisoindol-1-one
• SMILES: C=C1c2ccc(-c3cc(Cl)c4c(c3)CC(CCC(=O)/C=C/c3ccc(N)nc3)O4)cc2C(=O)N1C
• InChI: InChI=1S/C28H24ClN3O3/c1-16-23-9-5-18(13-24(23)28(34)32(16)2)19-11-20-12-22(35-27(20)25(29)14-19)8-7-21(33)6-3-17-4-10-26(30)31-15-17/h3-6,9-11,13-15,22H,1,7-8,12H2,2H3,(H2,30,31)/b6-3+
• InChIKey: MQXCZBNAKNVNDU-ZZXKWVIFSA-N
• XLogP: 5.41
• TPSA: 85.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.97
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-2-methyl-3-methylideneisoindol-1-one?

The IUPAC name of 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-2-methyl-3-methylideneisoindol-1-one (CID 158910476) is 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-2-methyl-3-methylideneisoindol-1-one.

What is the SMILES notation for 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-2-methyl-3-methylideneisoindol-1-one?

The canonical SMILES for 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-2-methyl-3-methylideneisoindol-1-one is C=C1c2ccc(-c3cc(Cl)c4c(c3)CC(CCC(=O)/C=C/c3ccc(N)nc3)O4)cc2C(=O)N1C.

What is the InChIKey of 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-2-methyl-3-methylideneisoindol-1-one?

The InChIKey is MQXCZBNAKNVNDU-ZZXKWVIFSA-N. The full InChI is InChI=1S/C28H24ClN3O3/c1-16-23-9-5-18(13-24(23)28(34)32(16)2)19-11-20-12-22(35-27(20)25(29)14-19)8-7-21(33)6-3-17-4-10-26(30)31-15-17/h3-6,9-11,13-15,22H,1,7-8,12H2,2H3,(H2,30,31)/b6-3+.

What are the key properties of 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-2-methyl-3-methylideneisoindol-1-one?

6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-2-methyl-3-methylideneisoindol-1-one has a molecular weight of 485.97 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(E)-5-(6-amino-3-pyridinyl)-3-oxopent-4-enyl]-7-chloro-2,3-dihydro-1-benzofuran-5-yl]-2-methyl-3-methylideneisoindol-1-one is sourced from PubChem (CID 158910476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).