2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile

C26H24BrN5O — CID 126307571

About 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile

2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile (PubChem CID 126307571) has the molecular formula C26H24BrN5O and a molecular weight of 502.42 g/mol. Its IUPAC name is 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile
• PubChem CID: 126307571
• Molecular Formula: C26H24BrN5O
• Molecular Weight: 502.42 g/mol
• Exact Mass: 501.12
• IUPAC Name: 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile
• SMILES: Cc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC#N
• InChI: InChI=1S/C26H24BrN5O/c1-17-22(20-9-5-6-10-24(20)31(17)14-13-28)16-29-32-25(18-7-3-2-4-8-18)30-23-12-11-19(27)15-21(23)26(32)33/h5-6,9-12,15-16,18H,2-4,7-8,14H2,1H3
• InChIKey: FKYOHMAEHLIJAK-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 75.97 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.42
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
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-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile?

The IUPAC name of 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile (CID 126307571) is 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile.

What is the SMILES notation for 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile?

The canonical SMILES for 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile is Cc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC#N.

What is the InChIKey of 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile?

The InChIKey is FKYOHMAEHLIJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN5O/c1-17-22(20-9-5-6-10-24(20)31(17)14-13-28)16-29-32-25(18-7-3-2-4-8-18)30-23-12-11-19(27)15-21(23)26(32)33/h5-6,9-12,15-16,18H,2-4,7-8,14H2,1H3.

What are the key properties of 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile?

2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile has a molecular weight of 502.42 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile is sourced from PubChem (CID 126307571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).