6-bromo-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C27H22BrClN4O — CID 126293466

IUPAC6-bromo-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C27H22BrClN4O/c1-17(2)26-31-24-12-11-20(28)13-22(24)27(34)33(26)30-14-19-16-32(25-10-6-4-8-21(19)25)15-18-7-3-5-9-23(18)29/h3-14,16-17H,15H2,1-2H3
InChIKeyTVSGYMGVFRUYLZ-UHFFFAOYSA-N
MW533.86 g/mol
LogP6.82
Rot. Bonds5

About 6-bromo-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126293466) has the molecular formula C27H22BrClN4O and a molecular weight of 533.86 g/mol. Its IUPAC name is 6-bromo-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126293466
Molecular FormulaC27H22BrClN4O
Molecular Weight533.86 g/mol
Exact Mass532.07
IUPAC Name6-bromo-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccccc2Cl)c2ccccc12
InChIInChI=1S/C27H22BrClN4O/c1-17(2)26-31-24-12-11-20(28)13-22(24)27(34)33(26)30-14-19-16-32(25-10-6-4-8-21(19)25)15-18-7-3-5-9-23(18)29/h3-14,16-17H,15H2,1-2H3
InChIKeyTVSGYMGVFRUYLZ-UHFFFAOYSA-N
XLogP6.82
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.86
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126323944
6-bromo-3-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126292686
6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]quinazolin-4-one
CID 126318947
6-bromo-3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126320913
propan-2-yl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]acetate
CID 126305197
2-(5-bromo-1-benzofuran-2-yl)-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126301435
(2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
CID 126306363
6-bromo-2-[(2R)-butan-2-yl]-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one
CID 126337626
6-bromo-2-tert-butyl-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126287010
6-bromo-3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126310991
6-bromo-3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126342500
6-bromo-3-[[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126293454

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126293466) is 6-bromo-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccccc2Cl)c2ccccc12.
What is the InChIKey of 6-bromo-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is TVSGYMGVFRUYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrClN4O/c1-17(2)26-31-24-12-11-20(28)13-22(24)27(34)33(26)30-14-19-16-32(25-10-6-4-8-21(19)25)15-18-7-3-5-9-23(18)29/h3-14,16-17H,15H2,1-2H3.
What are the key properties of 6-bromo-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 533.86 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126293466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).