2-(1-benzofuran-2-yl)-3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]quinazolin-4-one

C29H24N4O2 — CID 126302856

About 2-(1-benzofuran-2-yl)-3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]quinazolin-4-one

2-(1-benzofuran-2-yl)-3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126302856) has the molecular formula C29H24N4O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 2-(1-benzofuran-2-yl)-3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(1-benzofuran-2-yl)-3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126302856
• Molecular Formula: C29H24N4O2
• Molecular Weight: 460.54 g/mol
• Exact Mass: 460.19
• IUPAC Name: 2-(1-benzofuran-2-yl)-3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)n1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc21
• InChI: InChI=1S/C29H24N4O2/c1-3-19(2)32-18-21(22-11-6-8-14-25(22)32)17-30-33-28(27-16-20-10-4-9-15-26(20)35-27)31-24-13-7-5-12-23(24)29(33)34/h4-19H,3H2,1-2H3/t19-/m0/s1
• InChIKey: IQFZAOLLFOFPQW-IBGZPJMESA-N
• XLogP: 6.62
• TPSA: 65.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.54
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzofuran-2-yl)-3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(1-benzofuran-2-yl)-3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]quinazolin-4-one (CID 126302856) is 2-(1-benzofuran-2-yl)-3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(1-benzofuran-2-yl)-3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(1-benzofuran-2-yl)-3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]quinazolin-4-one is CC[C@H](C)n1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c2ccccc21.

What is the InChIKey of 2-(1-benzofuran-2-yl)-3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]quinazolin-4-one?

The InChIKey is IQFZAOLLFOFPQW-IBGZPJMESA-N. The full InChI is InChI=1S/C29H24N4O2/c1-3-19(2)32-18-21(22-11-6-8-14-25(22)32)17-30-33-28(27-16-20-10-4-9-15-26(20)35-27)31-24-13-7-5-12-23(24)29(33)34/h4-19H,3H2,1-2H3/t19-/m0/s1.

What are the key properties of 2-(1-benzofuran-2-yl)-3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]quinazolin-4-one?

2-(1-benzofuran-2-yl)-3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 460.54 g/mol, XLogP of 6.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-benzofuran-2-yl)-3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126302856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).