2-[[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]methyl]benzonitrile

C29H24BrN5O — CID 126317370

IUPAC2-[[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]methyl]benzonitrile
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccccc2C#N)c2ccccc12
InChIInChI=1S/C29H24BrN5O/c1-2-3-12-28-33-26-14-13-23(30)15-25(26)29(36)35(28)32-17-22-19-34(27-11-7-6-10-24(22)27)18-21-9-5-4-8-20(21)16-31/h4-11,13-15,17,19H,2-3,12,18H2,1H3
InChIKeyYQGUDYNOPMMUIT-UHFFFAOYSA-N
MW538.45 g/mol
LogP6.26
Rot. Bonds7

About 2-[[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]methyl]benzonitrile

2-[[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]methyl]benzonitrile (PubChem CID 126317370) has the molecular formula C29H24BrN5O and a molecular weight of 538.45 g/mol. Its IUPAC name is 2-[[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]methyl]benzonitrile
PubChem CID126317370
Molecular FormulaC29H24BrN5O
Molecular Weight538.45 g/mol
Exact Mass537.12
IUPAC Name2-[[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]methyl]benzonitrile
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccccc2C#N)c2ccccc12
InChIInChI=1S/C29H24BrN5O/c1-2-3-12-28-33-26-14-13-23(30)15-25(26)29(36)35(28)32-17-22-19-34(27-11-7-6-10-24(22)27)18-21-9-5-4-8-20(21)16-31/h4-11,13-15,17,19H,2-3,12,18H2,1H3
InChIKeyYQGUDYNOPMMUIT-UHFFFAOYSA-N
XLogP6.26
TPSA75.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.45
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]methyl]benzonitrile with MolForge

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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-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetamide
CID 126343685
6-bromo-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126333389
ethyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetate
CID 126306934
2-[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]indol-1-yl]acetamide
CID 126326941
6-bromo-3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-butylquinazolin-4-one
CID 126317770
(2S)-2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
CID 126330122
6-bromo-3-[(2-bromophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126329972
2-[[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 126324241
6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]quinazolin-4-one
CID 126318947
6-bromo-2-butyl-3-[[1-[(2-fluorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one
CID 126321092
6-bromo-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126293466

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]methyl]benzonitrile (CID 126317370) is 2-[[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]methyl]benzonitrile is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccccc2C#N)c2ccccc12.
What is the InChIKey of 2-[[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]methyl]benzonitrile?
The InChIKey is YQGUDYNOPMMUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24BrN5O/c1-2-3-12-28-33-26-14-13-23(30)15-25(26)29(36)35(28)32-17-22-19-34(27-11-7-6-10-24(22)27)18-21-9-5-4-8-20(21)16-31/h4-11,13-15,17,19H,2-3,12,18H2,1H3.
What are the key properties of 2-[[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]methyl]benzonitrile?
2-[[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]methyl]benzonitrile has a molecular weight of 538.45 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 126317370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).