6-bromo-2-butyl-3-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one

C29H26BrFN4O — CID 126321092

IUPAC6-bromo-2-butyl-3-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C29H26BrFN4O/c1-3-4-13-28-33-26-15-14-21(30)16-23(26)29(36)35(28)32-17-24-19(2)34(27-12-8-6-10-22(24)27)18-20-9-5-7-11-25(20)31/h5-12,14-17H,3-4,13,18H2,1-2H3
InChIKeyTYTJFXMGIGNKJU-UHFFFAOYSA-N
MW545.46 g/mol
LogP6.83
Rot. Bonds7

About 6-bromo-2-butyl-3-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one

6-bromo-2-butyl-3-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126321092) has the molecular formula C29H26BrFN4O and a molecular weight of 545.46 g/mol. Its IUPAC name is 6-bromo-2-butyl-3-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-butyl-3-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one
PubChem CID126321092
Molecular FormulaC29H26BrFN4O
Molecular Weight545.46 g/mol
Exact Mass544.13
IUPAC Name6-bromo-2-butyl-3-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(Cc2ccccc2F)c2ccccc12
InChIInChI=1S/C29H26BrFN4O/c1-3-4-13-28-33-26-15-14-21(30)16-23(26)29(36)35(28)32-17-24-19(2)34(27-12-8-6-10-22(24)27)18-20-9-5-7-11-25(20)31/h5-12,14-17H,3-4,13,18H2,1-2H3
InChIKeyTYTJFXMGIGNKJU-UHFFFAOYSA-N
XLogP6.83
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.46
LogP ≤ 56.83
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

4-[[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]methyl]benzoic acid
CID 126319550
6-bromo-3-[(2-bromophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126329972
6-bromo-3-[[3-bromo-5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126318253
6-bromo-3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126323409
ethyl 2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetate
CID 126295526
6-bromo-3-[[2-bromo-3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126321635
2-[[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]methyl]benzonitrile
CID 126317370
6-bromo-2-butyl-3-[(1,2,5-trimethylpyrrol-3-yl)methylideneamino]quinazolin-4-one
CID 126330407
6-bromo-3-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-butylquinazolin-4-one
CID 126340701
6-bromo-3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-butylquinazolin-4-one
CID 126317770
6-bromo-2-butyl-3-[(4-chlorophenyl)methylideneamino]quinazolin-4-one
CID 126329248
2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetamide
CID 126343685

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-butyl-3-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-butyl-3-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one (CID 126321092) is 6-bromo-2-butyl-3-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-butyl-3-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-butyl-3-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(Cc2ccccc2F)c2ccccc12.
What is the InChIKey of 6-bromo-2-butyl-3-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one?
The InChIKey is TYTJFXMGIGNKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26BrFN4O/c1-3-4-13-28-33-26-15-14-21(30)16-23(26)29(36)35(28)32-17-24-19(2)34(27-12-8-6-10-22(24)27)18-20-9-5-7-11-25(20)31/h5-12,14-17H,3-4,13,18H2,1-2H3.
What are the key properties of 6-bromo-2-butyl-3-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one?
6-bromo-2-butyl-3-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 545.46 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-butyl-3-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126321092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).