6-bromo-2-tert-butyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one

C30H29BrN4O — CID 126291393

IUPAC6-bromo-2-tert-butyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
SMILESCc1cccc(Cn2c(C)c(C=Nn3c(C(C)(C)C)nc4ccc(Br)cc4c3=O)c3ccccc32)c1
InChIInChI=1S/C30H29BrN4O/c1-19-9-8-10-21(15-19)18-34-20(2)25(23-11-6-7-12-27(23)34)17-32-35-28(36)24-16-22(31)13-14-26(24)33-29(35)30(3,4)5/h6-17H,18H2,1-5H3
InChIKeyWUZWNWKWYLMNHY-UHFFFAOYSA-N
MW541.49 g/mol
LogP6.96
Rot. Bonds4

About 6-bromo-2-tert-butyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one

6-bromo-2-tert-butyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126291393) has the molecular formula C30H29BrN4O and a molecular weight of 541.49 g/mol. Its IUPAC name is 6-bromo-2-tert-butyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-tert-butyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
PubChem CID126291393
Molecular FormulaC30H29BrN4O
Molecular Weight541.49 g/mol
Exact Mass540.15
IUPAC Name6-bromo-2-tert-butyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
SMILESCc1cccc(Cn2c(C)c(C=Nn3c(C(C)(C)C)nc4ccc(Br)cc4c3=O)c3ccccc32)c1
InChIInChI=1S/C30H29BrN4O/c1-19-9-8-10-21(15-19)18-34-20(2)25(23-11-6-7-12-27(23)34)17-32-35-28(36)24-16-22(31)13-14-26(24)33-29(35)30(3,4)5/h6-17H,18H2,1-5H3
InChIKeyWUZWNWKWYLMNHY-UHFFFAOYSA-N
XLogP6.96
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.49
LogP ≤ 56.96
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-cyclohexyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126326344
3-[(1-benzyl-2,5-dimethylpyrrol-3-yl)methylideneamino]-6-bromo-2-tert-butylquinazolin-4-one
CID 126283695
2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(3-fluorophenyl)acetamide
CID 126302831
3-[[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
CID 126332252
3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 126303888
ethyl (2R)-2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate
CID 126313304
4-[[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
CID 126319550
6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methylideneamino]quinazolin-4-one
CID 126338255
6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methylideneamino]quinazolin-4-one
CID 126338250
6-bromo-3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126310991
2-cyclohexyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126291997
6-bromo-2-methyl-3-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126296546

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-tert-butyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-tert-butyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one (CID 126291393) is 6-bromo-2-tert-butyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-tert-butyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-tert-butyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one is Cc1cccc(Cn2c(C)c(C=Nn3c(C(C)(C)C)nc4ccc(Br)cc4c3=O)c3ccccc32)c1.
What is the InChIKey of 6-bromo-2-tert-butyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one?
The InChIKey is WUZWNWKWYLMNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN4O/c1-19-9-8-10-21(15-19)18-34-20(2)25(23-11-6-7-12-27(23)34)17-32-35-28(36)24-16-22(31)13-14-26(24)33-29(35)30(3,4)5/h6-17H,18H2,1-5H3.
What are the key properties of 6-bromo-2-tert-butyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one?
6-bromo-2-tert-butyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 541.49 g/mol, XLogP of 6.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-tert-butyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126291393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).