3-[5-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid

C26H27N3O4 — CID 21469051

About 3-[5-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid

3-[5-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid (PubChem CID 21469051) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 3-[5-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid
• PubChem CID: 21469051
• Molecular Formula: C26H27N3O4
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.20
• IUPAC Name: 3-[5-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid
• SMILES: CC(C)/C=C/c1cccc2c1c(=O)n(CCC(=O)O)c(=O)n2Cc1cn(C)c2ccccc12
• InChI: InChI=1S/C26H27N3O4/c1-17(2)11-12-18-7-6-10-22-24(18)25(32)28(14-13-23(30)31)26(33)29(22)16-19-15-27(3)21-9-5-4-8-20(19)21/h4-12,15,17H,13-14,16H2,1-3H3,(H,30,31)/b12-11+
• InChIKey: CSRFXDNQSUTEGL-VAWYXSNFSA-N
• XLogP: 3.85
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid?

The IUPAC name of 3-[5-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid (CID 21469051) is 3-[5-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid.

What is the SMILES notation for 3-[5-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid?

The canonical SMILES for 3-[5-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid is CC(C)/C=C/c1cccc2c1c(=O)n(CCC(=O)O)c(=O)n2Cc1cn(C)c2ccccc12.

What is the InChIKey of 3-[5-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid?

The InChIKey is CSRFXDNQSUTEGL-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-17(2)11-12-18-7-6-10-22-24(18)25(32)28(14-13-23(30)31)26(33)29(22)16-19-15-27(3)21-9-5-4-8-20(19)21/h4-12,15,17H,13-14,16H2,1-3H3,(H,30,31)/b12-11+.

What are the key properties of 3-[5-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid?

3-[5-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid has a molecular weight of 445.52 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(E)-3-methylbut-1-enyl]-1-[(1-methylindol-3-yl)methyl]-2,4-dioxoquinazolin-3-yl]propanoic acid is sourced from PubChem (CID 21469051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).