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

C26H27BrN4O3 — CID 126318348

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

ethyl (2S)-2-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate (PubChem CID 126318348) has the molecular formula C26H27BrN4O3 and a molecular weight of 523.43 g/mol. Its IUPAC name is ethyl (2S)-2-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate
• PubChem CID: 126318348
• Molecular Formula: C26H27BrN4O3
• Molecular Weight: 523.43 g/mol
• Exact Mass: 522.13
• IUPAC Name: ethyl (2S)-2-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate
• SMILES: CCOC(=O)[C@H](C)n1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21
• InChI: InChI=1S/C26H27BrN4O3/c1-5-16(3)24-29-22-12-11-19(27)13-21(22)25(32)31(24)28-14-18-15-30(17(4)26(33)34-6-2)23-10-8-7-9-20(18)23/h7-17H,5-6H2,1-4H3/t16-,17+/m1/s1
• InChIKey: KAMRNWNLUAPXAV-SJORKVTESA-N
• XLogP: 5.63
• TPSA: 78.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.43
LogP ≤ 5	5.63
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-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate?

The IUPAC name of ethyl (2S)-2-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate (CID 126318348) is ethyl (2S)-2-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate.

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

The canonical SMILES for ethyl (2S)-2-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate is CCOC(=O)[C@H](C)n1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21.

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

The InChIKey is KAMRNWNLUAPXAV-SJORKVTESA-N. The full InChI is InChI=1S/C26H27BrN4O3/c1-5-16(3)24-29-22-12-11-19(27)13-21(22)25(32)31(24)28-14-18-15-30(17(4)26(33)34-6-2)23-10-8-7-9-20(18)23/h7-17H,5-6H2,1-4H3/t16-,17+/m1/s1.

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

ethyl (2S)-2-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate has a molecular weight of 523.43 g/mol, XLogP of 5.63, 7 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-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate is sourced from PubChem (CID 126318348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).