6-bromo-3-[(E)-[1-[(dicyclohexylamino)methyl]-2-oxoindol-3-ylidene]amino]-2-methylquinazolin-4-one

C30H34BrN5O2 — CID 25033923

About 6-bromo-3-[(E)-[1-[(dicyclohexylamino)methyl]-2-oxoindol-3-ylidene]amino]-2-methylquinazolin-4-one

6-bromo-3-[(E)-[1-[(dicyclohexylamino)methyl]-2-oxoindol-3-ylidene]amino]-2-methylquinazolin-4-one (PubChem CID 25033923) has the molecular formula C30H34BrN5O2 and a molecular weight of 576.54 g/mol. Its IUPAC name is 6-bromo-3-[(E)-[1-[(dicyclohexylamino)methyl]-2-oxoindol-3-ylidene]amino]-2-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(E)-[1-[(dicyclohexylamino)methyl]-2-oxoindol-3-ylidene]amino]-2-methylquinazolin-4-one
• PubChem CID: 25033923
• Molecular Formula: C30H34BrN5O2
• Molecular Weight: 576.54 g/mol
• Exact Mass: 575.19
• IUPAC Name: 6-bromo-3-[(E)-[1-[(dicyclohexylamino)methyl]-2-oxoindol-3-ylidene]amino]-2-methylquinazolin-4-one
• SMILES: Cc1nc2ccc(Br)cc2c(=O)n1/N=C1/C(=O)N(CN(C2CCCCC2)C2CCCCC2)c2ccccc21
• InChI: InChI=1S/C30H34BrN5O2/c1-20-32-26-17-16-21(31)18-25(26)29(37)36(20)33-28-24-14-8-9-15-27(24)35(30(28)38)19-34(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h8-9,14-18,22-23H,2-7,10-13,19H2,1H3/b33-28+
• InChIKey: BPZAGOSYHXNGNX-PJJLUWSFSA-N
• XLogP: 5.99
• TPSA: 70.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.54
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(E)-[1-[(dicyclohexylamino)methyl]-2-oxoindol-3-ylidene]amino]-2-methylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[(E)-[1-[(dicyclohexylamino)methyl]-2-oxoindol-3-ylidene]amino]-2-methylquinazolin-4-one (CID 25033923) is 6-bromo-3-[(E)-[1-[(dicyclohexylamino)methyl]-2-oxoindol-3-ylidene]amino]-2-methylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[(E)-[1-[(dicyclohexylamino)methyl]-2-oxoindol-3-ylidene]amino]-2-methylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[(E)-[1-[(dicyclohexylamino)methyl]-2-oxoindol-3-ylidene]amino]-2-methylquinazolin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1/N=C1/C(=O)N(CN(C2CCCCC2)C2CCCCC2)c2ccccc21.

What is the InChIKey of 6-bromo-3-[(E)-[1-[(dicyclohexylamino)methyl]-2-oxoindol-3-ylidene]amino]-2-methylquinazolin-4-one?

The InChIKey is BPZAGOSYHXNGNX-PJJLUWSFSA-N. The full InChI is InChI=1S/C30H34BrN5O2/c1-20-32-26-17-16-21(31)18-25(26)29(37)36(20)33-28-24-14-8-9-15-27(24)35(30(28)38)19-34(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h8-9,14-18,22-23H,2-7,10-13,19H2,1H3/b33-28+.

What are the key properties of 6-bromo-3-[(E)-[1-[(dicyclohexylamino)methyl]-2-oxoindol-3-ylidene]amino]-2-methylquinazolin-4-one?

6-bromo-3-[(E)-[1-[(dicyclohexylamino)methyl]-2-oxoindol-3-ylidene]amino]-2-methylquinazolin-4-one has a molecular weight of 576.54 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[(E)-[1-[(dicyclohexylamino)methyl]-2-oxoindol-3-ylidene]amino]-2-methylquinazolin-4-one is sourced from PubChem (CID 25033923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).