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

C25H25BrN4O3 — CID 126306934

IUPACethyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetate
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)OCC)c2ccccc12
InChIInChI=1S/C25H25BrN4O3/c1-3-5-10-23-28-21-12-11-18(26)13-20(21)25(32)30(23)27-14-17-15-29(16-24(31)33-4-2)22-9-7-6-8-19(17)22/h6-9,11-15H,3-5,10,16H2,1-2H3
InChIKeyBFJGBHKJRVEBPR-UHFFFAOYSA-N
MW509.40 g/mol
LogP4.90
Rot. Bonds8

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

ethyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetate (PubChem CID 126306934) has the molecular formula C25H25BrN4O3 and a molecular weight of 509.40 g/mol. Its IUPAC name is ethyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetate
PubChem CID126306934
Molecular FormulaC25H25BrN4O3
Molecular Weight509.40 g/mol
Exact Mass508.11
IUPAC Nameethyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetate
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)OCC)c2ccccc12
InChIInChI=1S/C25H25BrN4O3/c1-3-5-10-23-28-21-12-11-18(26)13-20(21)25(32)30(23)27-14-17-15-29(16-24(31)33-4-2)22-9-7-6-8-19(17)22/h6-9,11-15H,3-5,10,16H2,1-2H3
InChIKeyBFJGBHKJRVEBPR-UHFFFAOYSA-N
XLogP4.90
TPSA78.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.40
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetamide
CID 126343685
2-[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]indol-1-yl]acetamide
CID 126326941
(2S)-2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
CID 126330122
2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetamide
CID 126299930
2-[[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]methyl]benzonitrile
CID 126317370
6-bromo-3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-butylquinazolin-4-one
CID 126317770
6-bromo-3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126342500
ethyl 2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetate
CID 126295526
6-bromo-3-[(2-bromophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126329972
propan-2-yl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]acetate
CID 126305197
ethyl 2-[2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chlorophenoxy]acetate
CID 126328931
ethyl 2-[4-bromo-2-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-methoxyphenoxy]acetate
CID 126319218

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetate (CID 126306934) is ethyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetate is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(=O)OCC)c2ccccc12.
What is the InChIKey of ethyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetate?
The InChIKey is BFJGBHKJRVEBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O3/c1-3-5-10-23-28-21-12-11-18(26)13-20(21)25(32)30(23)27-14-17-15-29(16-24(31)33-4-2)22-9-7-6-8-19(17)22/h6-9,11-15H,3-5,10,16H2,1-2H3.
What are the key properties of ethyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetate?
ethyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetate has a molecular weight of 509.40 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetate is sourced from PubChem (CID 126306934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).