2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)prop-2-enamide

C28H27N5O5 — CID 178062398

About 2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)prop-2-enamide

2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)prop-2-enamide (PubChem CID 178062398) has the molecular formula C28H27N5O5 and a molecular weight of 513.55 g/mol. Its IUPAC name is 2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)prop-2-enamide
• PubChem CID: 178062398
• Molecular Formula: C28H27N5O5
• Molecular Weight: 513.55 g/mol
• Exact Mass: 513.20
• IUPAC Name: 2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)prop-2-enamide
• SMILES: C=C(NC(=O)C(=C)n1cnc2c(-c3ccc4c(c3)CCN4C(C)=O)cccc2c1=O)C(=O)N1CCOCC1
• InChI: InChI=1S/C28H27N5O5/c1-17(27(36)31-11-13-38-14-12-31)30-26(35)18(2)33-16-29-25-22(5-4-6-23(25)28(33)37)20-7-8-24-21(15-20)9-10-32(24)19(3)34/h4-8,15-16H,1-2,9-14H2,3H3,(H,30,35)
• InChIKey: RRFIDUDRYPYBJS-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 113.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.55
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)prop-2-enamide?

The IUPAC name of 2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)prop-2-enamide (CID 178062398) is 2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)prop-2-enamide.

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

The canonical SMILES for 2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)prop-2-enamide is C=C(NC(=O)C(=C)n1cnc2c(-c3ccc4c(c3)CCN4C(C)=O)cccc2c1=O)C(=O)N1CCOCC1.

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

The InChIKey is RRFIDUDRYPYBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5/c1-17(27(36)31-11-13-38-14-12-31)30-26(35)18(2)33-16-29-25-22(5-4-6-23(25)28(33)37)20-7-8-24-21(15-20)9-10-32(24)19(3)34/h4-8,15-16H,1-2,9-14H2,3H3,(H,30,35).

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

2-[8-(1-acetyl-2,3-dihydroindol-5-yl)-4-oxoquinazolin-3-yl]-N-(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)prop-2-enamide has a molecular weight of 513.55 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(3-morpholin-4-yl-3-oxoprop-1-en-2-yl)prop-2-enamide is sourced from PubChem (CID 178062398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).