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

C27H29BrN4O3 — CID 126313304

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

ethyl (2R)-2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate (PubChem CID 126313304) has the molecular formula C27H29BrN4O3 and a molecular weight of 537.46 g/mol. Its IUPAC name is ethyl (2R)-2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate
• PubChem CID: 126313304
• Molecular Formula: C27H29BrN4O3
• Molecular Weight: 537.46 g/mol
• Exact Mass: 536.14
• IUPAC Name: ethyl (2R)-2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate
• SMILES: CCOC(=O)[C@@H](C)n1c(C)c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21
• InChI: InChI=1S/C27H29BrN4O3/c1-7-35-25(34)17(3)31-16(2)21(19-10-8-9-11-23(19)31)15-29-32-24(33)20-14-18(28)12-13-22(20)30-26(32)27(4,5)6/h8-15,17H,7H2,1-6H3/t17-/m1/s1
• InChIKey: TVMIUUIHZGSRRH-QGZVFWFLSA-N
• XLogP: 5.73
• TPSA: 78.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.46
LogP ≤ 5	5.73
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 (2R)-2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate?

The IUPAC name of ethyl (2R)-2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate (CID 126313304) is ethyl (2R)-2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate.

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

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

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

The InChIKey is TVMIUUIHZGSRRH-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H29BrN4O3/c1-7-35-25(34)17(3)31-16(2)21(19-10-8-9-11-23(19)31)15-29-32-24(33)20-14-18(28)12-13-22(20)30-26(32)27(4,5)6/h8-15,17H,7H2,1-6H3/t17-/m1/s1.

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

ethyl (2R)-2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate has a molecular weight of 537.46 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate is sourced from PubChem (CID 126313304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).