6-bromo-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-propylquinazolin-4-one

C27H22BrN5O3 — CID 126333389

IUPAC6-bromo-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/C27H22BrN5O3/c1-2-5-26-30-24-13-10-20(28)14-23(24)27(34)32(26)29-15-19-17-31(25-7-4-3-6-22(19)25)16-18-8-11-21(12-9-18)33(35)36/h3-4,6-15,17H,2,5,16H2,1H3
InChIKeyRQMMKAIJGNQHLZ-UHFFFAOYSA-N
MW544.41 g/mol
LogP5.90
Rot. Bonds7

About 6-bromo-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-propylquinazolin-4-one

6-bromo-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-propylquinazolin-4-one (PubChem CID 126333389) has the molecular formula C27H22BrN5O3 and a molecular weight of 544.41 g/mol. Its IUPAC name is 6-bromo-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-propylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-propylquinazolin-4-one
PubChem CID126333389
Molecular FormulaC27H22BrN5O3
Molecular Weight544.41 g/mol
Exact Mass543.09
IUPAC Name6-bromo-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-propylquinazolin-4-one
SMILESCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/C27H22BrN5O3/c1-2-5-26-30-24-13-10-20(28)14-23(24)27(34)32(26)29-15-19-17-31(25-7-4-3-6-22(19)25)16-18-8-11-21(12-9-18)33(35)36/h3-4,6-15,17H,2,5,16H2,1H3
InChIKeyRQMMKAIJGNQHLZ-UHFFFAOYSA-N
XLogP5.90
TPSA95.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.41
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126342500
2-[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]indol-1-yl]acetamide
CID 126326941
6-bromo-2-methyl-3-[[1-[(3-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126303684
2-[[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]methyl]benzonitrile
CID 126317370
6-bromo-3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126320913
6-bromo-3-[[4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126327018
6-bromo-3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126310991
2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetamide
CID 126343685
6-bromo-3-[[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-propylquinazolin-4-one
CID 126315744
6-bromo-3-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126292686
3-[(Z)-(4-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 5424130
2-(1-benzofuran-2-yl)-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126303432

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-propylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-propylquinazolin-4-one (CID 126333389) is 6-bromo-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-propylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-propylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-propylquinazolin-4-one is CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12.
What is the InChIKey of 6-bromo-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-propylquinazolin-4-one?
The InChIKey is RQMMKAIJGNQHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN5O3/c1-2-5-26-30-24-13-10-20(28)14-23(24)27(34)32(26)29-15-19-17-31(25-7-4-3-6-22(19)25)16-18-8-11-21(12-9-18)33(35)36/h3-4,6-15,17H,2,5,16H2,1H3.
What are the key properties of 6-bromo-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-propylquinazolin-4-one?
6-bromo-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-propylquinazolin-4-one has a molecular weight of 544.41 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-propylquinazolin-4-one is sourced from PubChem (CID 126333389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).