propan-2-yl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]acetate

C25H25BrN4O3 — CID 126305197

IUPACpropan-2-yl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21
InChIInChI=1S/C25H25BrN4O3/c1-15(2)24-28-21-10-9-18(26)11-20(21)25(32)30(24)27-12-17-13-29(14-23(31)33-16(3)4)22-8-6-5-7-19(17)22/h5-13,15-16H,14H2,1-4H3
InChIKeyQOJGKQUHYSMDCF-UHFFFAOYSA-N
MW509.40 g/mol
LogP5.07
Rot. Bonds6

About propan-2-yl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]acetate

propan-2-yl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]acetate (PubChem CID 126305197) has the molecular formula C25H25BrN4O3 and a molecular weight of 509.40 g/mol. Its IUPAC name is propan-2-yl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]acetate
PubChem CID126305197
Molecular FormulaC25H25BrN4O3
Molecular Weight509.40 g/mol
Exact Mass508.11
IUPAC Namepropan-2-yl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21
InChIInChI=1S/C25H25BrN4O3/c1-15(2)24-28-21-10-9-18(26)11-20(21)25(32)30(24)27-12-17-13-29(14-23(31)33-16(3)4)22-8-6-5-7-19(17)22/h5-13,15-16H,14H2,1-4H3
InChIKeyQOJGKQUHYSMDCF-UHFFFAOYSA-N
XLogP5.07
TPSA78.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.40
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
CID 126306363
6-bromo-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126293466
6-bromo-3-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126292686
methyl (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoate
CID 126301973
2-[3-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetamide
CID 126299930
ethyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetate
CID 126306934
6-bromo-2-[(2R)-butan-2-yl]-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one
CID 126337626
propan-2-yl 2-[2-bromo-4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]acetate
CID 126299786
6-bromo-3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126320913
2-[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]indol-1-yl]acetamide
CID 126326941
propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]acetate
CID 126304438
propan-2-yl 2-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-iodophenoxy]acetate
CID 126312078

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]acetate (CID 126305197) is propan-2-yl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]acetate is CC(C)OC(=O)Cn1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21.
What is the InChIKey of propan-2-yl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]acetate?
The InChIKey is QOJGKQUHYSMDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O3/c1-15(2)24-28-21-10-9-18(26)11-20(21)25(32)30(24)27-12-17-13-29(14-23(31)33-16(3)4)22-8-6-5-7-19(17)22/h5-13,15-16H,14H2,1-4H3.
What are the key properties of propan-2-yl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]acetate?
propan-2-yl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]acetate has a molecular weight of 509.40 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]acetate is sourced from PubChem (CID 126305197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).