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

C24H23BrN4O3 — CID 126301973

IUPACmethyl (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoate
SMILESCOC(=O)[C@H](C)n1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21
InChIInChI=1S/C24H23BrN4O3/c1-14(2)22-27-20-10-9-17(25)11-19(20)23(30)29(22)26-12-16-13-28(15(3)24(31)32-4)21-8-6-5-7-18(16)21/h5-15H,1-4H3/t15-/m0/s1
InChIKeyGELLHTVTQUJNGY-HNNXBMFYSA-N
MW495.38 g/mol
LogP4.85
Rot. Bonds5

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

methyl (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoate (PubChem CID 126301973) has the molecular formula C24H23BrN4O3 and a molecular weight of 495.38 g/mol. Its IUPAC name is methyl (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoate
PubChem CID126301973
Molecular FormulaC24H23BrN4O3
Molecular Weight495.38 g/mol
Exact Mass494.10
IUPAC Namemethyl (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoate
SMILESCOC(=O)[C@H](C)n1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21
InChIInChI=1S/C24H23BrN4O3/c1-14(2)22-27-20-10-9-17(25)11-19(20)23(30)29(22)26-12-16-13-28(15(3)24(31)32-4)21-8-6-5-7-18(16)21/h5-15H,1-4H3/t15-/m0/s1
InChIKeyGELLHTVTQUJNGY-HNNXBMFYSA-N
XLogP4.85
TPSA78.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate
CID 126327290
(2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
CID 126306363
ethyl (2S)-2-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate
CID 126318348
(2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
CID 126311276
propan-2-yl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]acetate
CID 126305197
6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126320805
(2S)-2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
CID 126330122
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-[4-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-nitrophenoxy]propanoate
CID 126287726
6-bromo-3-[(4-phenylsulfanylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126308570
methyl (2R)-2-[2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-4-chloro-6-methoxyphenoxy]propanoate
CID 126287578

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoate?
The IUPAC name of methyl (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoate (CID 126301973) is methyl (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoate is COC(=O)[C@H](C)n1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21.
What is the InChIKey of methyl (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoate?
The InChIKey is GELLHTVTQUJNGY-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23BrN4O3/c1-14(2)22-27-20-10-9-17(25)11-19(20)23(30)29(22)26-12-16-13-28(15(3)24(31)32-4)21-8-6-5-7-18(16)21/h5-15H,1-4H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoate?
methyl (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoate has a molecular weight of 495.38 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoate is sourced from PubChem (CID 126301973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).