methyl (2R)-2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate

C25H25BrN4O3 — CID 126327290

About methyl (2R)-2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate

methyl (2R)-2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate (PubChem CID 126327290) has the molecular formula C25H25BrN4O3 and a molecular weight of 509.40 g/mol. Its IUPAC name is methyl (2R)-2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate
• PubChem CID: 126327290
• Molecular Formula: C25H25BrN4O3
• Molecular Weight: 509.40 g/mol
• Exact Mass: 508.11
• IUPAC Name: methyl (2R)-2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@H](C)C(=O)OC)c2ccccc12
• InChI: InChI=1S/C25H25BrN4O3/c1-5-15(2)23-28-21-11-10-18(26)12-20(21)24(31)30(23)27-13-17-14-29(16(3)25(32)33-4)22-9-7-6-8-19(17)22/h6-16H,5H2,1-4H3/t15-,16+/m0/s1
• InChIKey: FEZUDUUQDVCDLK-JKSUJKDBSA-N
• XLogP: 5.24
• TPSA: 78.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.40
LogP ≤ 5	5.24
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 methyl (2R)-2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate?

The IUPAC name of methyl (2R)-2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate (CID 126327290) is methyl (2R)-2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate.

What is the SMILES notation for methyl (2R)-2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate?

The canonical SMILES for methyl (2R)-2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@H](C)C(=O)OC)c2ccccc12.

What is the InChIKey of methyl (2R)-2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate?

The InChIKey is FEZUDUUQDVCDLK-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H25BrN4O3/c1-5-15(2)23-28-21-11-10-18(26)12-20(21)24(31)30(23)27-13-17-14-29(16(3)25(32)33-4)22-9-7-6-8-19(17)22/h6-16H,5H2,1-4H3/t15-,16+/m0/s1.

What are the key properties of methyl (2R)-2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate?

methyl (2R)-2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate has a molecular weight of 509.40 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate is sourced from PubChem (CID 126327290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).