ethyl (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate

C25H25BrN4O3 — CID 126296803

About ethyl (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate

ethyl (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate (PubChem CID 126296803) has the molecular formula C25H25BrN4O3 and a molecular weight of 509.40 g/mol. Its IUPAC name is ethyl (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate
• PubChem CID: 126296803
• Molecular Formula: C25H25BrN4O3
• Molecular Weight: 509.40 g/mol
• Exact Mass: 508.11
• IUPAC Name: ethyl (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate
• SMILES: CCOC(=O)[C@H](C)n1c(C)c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c2ccccc21
• InChI: InChI=1S/C25H25BrN4O3/c1-5-23-28-21-12-11-17(26)13-19(21)24(31)30(23)27-14-20-15(3)29(16(4)25(32)33-6-2)22-10-8-7-9-18(20)22/h7-14,16H,5-6H2,1-4H3/t16-/m0/s1
• InChIKey: MSQFJBDEBPJIFX-INIZCTEOSA-N
• XLogP: 4.99
• TPSA: 78.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.40
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate?

The IUPAC name of ethyl (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate (CID 126296803) is ethyl (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate.

What is the SMILES notation for ethyl (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate?

The canonical SMILES for ethyl (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate is CCOC(=O)[C@H](C)n1c(C)c(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c2ccccc21.

What is the InChIKey of ethyl (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate?

The InChIKey is MSQFJBDEBPJIFX-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25BrN4O3/c1-5-23-28-21-12-11-17(26)13-19(21)24(31)30(23)27-14-20-15(3)29(16(4)25(32)33-6-2)22-10-8-7-9-18(20)22/h7-14,16H,5-6H2,1-4H3/t16-/m0/s1.

What are the key properties of ethyl (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate?

ethyl (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate has a molecular weight of 509.40 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate is sourced from PubChem (CID 126296803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).