2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide

C26H22N6O4 — CID 176709090

About 2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide

2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide (PubChem CID 176709090) has the molecular formula C26H22N6O4 and a molecular weight of 482.50 g/mol. Its IUPAC name is 2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide
• PubChem CID: 176709090
• Molecular Formula: C26H22N6O4
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.17
• IUPAC Name: 2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide
• SMILES: C=C(NC(=O)C(=C)n1cnc2c(-c3ccc4c(c3)CCN4C(C)=O)cccc2c1=O)c1nc(C)no1
• InChI: InChI=1S/C26H22N6O4/c1-14(25-29-16(3)30-36-25)28-24(34)15(2)32-13-27-23-20(6-5-7-21(23)26(32)35)18-8-9-22-19(12-18)10-11-31(22)17(4)33/h5-9,12-13H,1-2,10-11H2,3-4H3,(H,28,34)
• InChIKey: NREUULZKJWAJTO-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 123.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.50
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide?

The IUPAC name of 2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide (CID 176709090) is 2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide.

What is the SMILES notation for 2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide?

The canonical SMILES for 2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide is C=C(NC(=O)C(=C)n1cnc2c(-c3ccc4c(c3)CCN4C(C)=O)cccc2c1=O)c1nc(C)no1.

What is the InChIKey of 2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide?

The InChIKey is NREUULZKJWAJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O4/c1-14(25-29-16(3)30-36-25)28-24(34)15(2)32-13-27-23-20(6-5-7-21(23)26(32)35)18-8-9-22-19(12-18)10-11-31(22)17(4)33/h5-9,12-13H,1-2,10-11H2,3-4H3,(H,28,34).

What are the key properties of 2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide?

2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide has a molecular weight of 482.50 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethenyl]prop-2-enamide is sourced from PubChem (CID 176709090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).