2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide

C31H30BrN5O2 — CID 126325111

About 2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide

2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide (PubChem CID 126325111) has the molecular formula C31H30BrN5O2 and a molecular weight of 584.52 g/mol. Its IUPAC name is 2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide
• PubChem CID: 126325111
• Molecular Formula: C31H30BrN5O2
• Molecular Weight: 584.52 g/mol
• Exact Mass: 583.16
• IUPAC Name: 2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)Nc2ccccc2C)c2ccccc12
• InChI: InChI=1S/C31H30BrN5O2/c1-5-19(2)30-35-27-15-14-22(32)16-24(27)31(39)37(30)33-17-25-21(4)36(28-13-9-7-11-23(25)28)18-29(38)34-26-12-8-6-10-20(26)3/h6-17,19H,5,18H2,1-4H3,(H,34,38)/t19-/m0/s1
• InChIKey: ZBYWECSULZPTJO-IBGZPJMESA-N
• XLogP: 6.76
• TPSA: 81.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.52
LogP ≤ 5	6.76
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-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide (CID 126325111) is 2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)Nc2ccccc2C)c2ccccc12.

What is the InChIKey of 2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide?

The InChIKey is ZBYWECSULZPTJO-IBGZPJMESA-N. The full InChI is InChI=1S/C31H30BrN5O2/c1-5-19(2)30-35-27-15-14-22(32)16-24(27)31(39)37(30)33-17-25-21(4)36(28-13-9-7-11-23(25)28)18-29(38)34-26-12-8-6-10-20(26)3/h6-17,19H,5,18H2,1-4H3,(H,34,38)/t19-/m0/s1.

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

2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 584.52 g/mol, XLogP of 6.76, 7 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-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126325111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).