2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(3-fluorophenyl)acetamide

C30H27BrFN5O2 — CID 126302831

About 2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(3-fluorophenyl)acetamide

2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(3-fluorophenyl)acetamide (PubChem CID 126302831) has the molecular formula C30H27BrFN5O2 and a molecular weight of 588.48 g/mol. Its IUPAC name is 2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(3-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(3-fluorophenyl)acetamide
• PubChem CID: 126302831
• Molecular Formula: C30H27BrFN5O2
• Molecular Weight: 588.48 g/mol
• Exact Mass: 587.13
• IUPAC Name: 2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(3-fluorophenyl)acetamide
• SMILES: Cc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC(=O)Nc1cccc(F)c1
• InChI: InChI=1S/C30H27BrFN5O2/c1-18-24(16-33-37-28(39)23-14-19(31)12-13-25(23)35-29(37)30(2,3)4)22-10-5-6-11-26(22)36(18)17-27(38)34-21-9-7-8-20(32)15-21/h5-16H,17H2,1-4H3,(H,34,38)
• InChIKey: UUXJQAYWBWVCQU-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 81.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.48
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(3-fluorophenyl)acetamide?

The IUPAC name of 2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(3-fluorophenyl)acetamide (CID 126302831) is 2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(3-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(3-fluorophenyl)acetamide is Cc1c(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC(=O)Nc1cccc(F)c1.

What is the InChIKey of 2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(3-fluorophenyl)acetamide?

The InChIKey is UUXJQAYWBWVCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrFN5O2/c1-18-24(16-33-37-28(39)23-14-19(31)12-13-25(23)35-29(37)30(2,3)4)22-10-5-6-11-26(22)36(18)17-27(38)34-21-9-7-8-20(32)15-21/h5-16H,17H2,1-4H3,(H,34,38).

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

2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(3-fluorophenyl)acetamide has a molecular weight of 588.48 g/mol, XLogP of 6.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 126302831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).