(2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid

C22H19BrN4O3 — CID 126311276

IUPAC(2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)C(=O)O)c2ccccc12
InChIInChI=1S/C22H19BrN4O3/c1-3-20-25-18-9-8-15(23)10-17(18)21(28)27(20)24-11-14-12-26(13(2)22(29)30)19-7-5-4-6-16(14)19/h4-13H,3H2,1-2H3,(H,29,30)/t13-/m0/s1
InChIKeyLXIGUDCLFLPPFL-ZDUSSCGKSA-N
MW467.32 g/mol
LogP4.20
Rot. Bonds5

About (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid

(2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid (PubChem CID 126311276) has the molecular formula C22H19BrN4O3 and a molecular weight of 467.32 g/mol. Its IUPAC name is (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
PubChem CID126311276
Molecular FormulaC22H19BrN4O3
Molecular Weight467.32 g/mol
Exact Mass466.06
IUPAC Name(2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
SMILESCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)C(=O)O)c2ccccc12
InChIInChI=1S/C22H19BrN4O3/c1-3-20-25-18-9-8-15(23)10-17(18)21(28)27(20)24-11-14-12-26(13(2)22(29)30)19-7-5-4-6-16(14)19/h4-13H,3H2,1-2H3,(H,29,30)/t13-/m0/s1
InChIKeyLXIGUDCLFLPPFL-ZDUSSCGKSA-N
XLogP4.20
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
CID 126330122
(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-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-butylquinazolin-4-one
CID 126317770
methyl (2R)-2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate
CID 126327290
ethyl (2S)-2-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate
CID 126318348
(2R)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126306308
methyl (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoate
CID 126301973
6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126320805
ethyl (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate
CID 126296803
2-[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]indol-1-yl]acetamide
CID 126326941
6-bromo-3-[(3-ethoxyphenyl)methylideneamino]-2-ethylquinazolin-4-one
CID 126287570
(2R)-2-[4-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126307093

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid (CID 126311276) is (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid is CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)C(=O)O)c2ccccc12.
What is the InChIKey of (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid?
The InChIKey is LXIGUDCLFLPPFL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19BrN4O3/c1-3-20-25-18-9-8-15(23)10-17(18)21(28)27(20)24-11-14-12-26(13(2)22(29)30)19-7-5-4-6-16(14)19/h4-13H,3H2,1-2H3,(H,29,30)/t13-/m0/s1.
What are the key properties of (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid?
(2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid has a molecular weight of 467.32 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 126311276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).