6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]quinazolin-4-one

C32H27BrN4O — CID 126318947

About 6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126318947) has the molecular formula C32H27BrN4O and a molecular weight of 563.50 g/mol. Its IUPAC name is 6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126318947
• Molecular Formula: C32H27BrN4O
• Molecular Weight: 563.50 g/mol
• Exact Mass: 562.14
• IUPAC Name: 6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2cccc3ccccc23)c2ccccc12
• InChI: InChI=1S/C32H27BrN4O/c1-3-21(2)31-35-29-16-15-25(33)17-28(29)32(38)37(31)34-18-24-20-36(30-14-7-6-13-27(24)30)19-23-11-8-10-22-9-4-5-12-26(22)23/h4-18,20-21H,3,19H2,1-2H3/t21-/m0/s1
• InChIKey: MOAIJZMHGZNXSB-NRFANRHFSA-N
• XLogP: 7.71
• TPSA: 52.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.50
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]quinazolin-4-one (CID 126318947) is 6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]quinazolin-4-one is CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2cccc3ccccc23)c2ccccc12.

What is the InChIKey of 6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]quinazolin-4-one?

The InChIKey is MOAIJZMHGZNXSB-NRFANRHFSA-N. The full InChI is InChI=1S/C32H27BrN4O/c1-3-21(2)31-35-29-16-15-25(33)17-28(29)32(38)37(31)34-18-24-20-36(30-14-7-6-13-27(24)30)19-23-11-8-10-22-9-4-5-12-26(22)23/h4-18,20-21H,3,19H2,1-2H3/t21-/m0/s1.

What are the key properties of 6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 563.50 g/mol, XLogP of 7.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126318947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).