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

C24H23BrN4O3 — CID 126330122

IUPAC(2S)-2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)C(=O)O)c2ccccc12
InChIInChI=1S/C24H23BrN4O3/c1-3-4-9-22-27-20-11-10-17(25)12-19(20)23(30)29(22)26-13-16-14-28(15(2)24(31)32)21-8-6-5-7-18(16)21/h5-8,10-15H,3-4,9H2,1-2H3,(H,31,32)/t15-/m0/s1
InChIKeyQMPLGBADKMIVEH-HNNXBMFYSA-N
MW495.38 g/mol
LogP4.98
Rot. Bonds7

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

(2S)-2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid (PubChem CID 126330122) has the molecular formula C24H23BrN4O3 and a molecular weight of 495.38 g/mol. Its IUPAC name is (2S)-2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
PubChem CID126330122
Molecular FormulaC24H23BrN4O3
Molecular Weight495.38 g/mol
Exact Mass494.10
IUPAC Name(2S)-2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
SMILESCCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)C(=O)O)c2ccccc12
InChIInChI=1S/C24H23BrN4O3/c1-3-4-9-22-27-20-11-10-17(25)12-19(20)23(30)29(22)26-13-16-14-28(15(2)24(31)32)21-8-6-5-7-18(16)21/h5-8,10-15H,3-4,9H2,1-2H3,(H,31,32)/t15-/m0/s1
InChIKeyQMPLGBADKMIVEH-HNNXBMFYSA-N
XLogP4.98
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 54.98
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-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
CID 126311276
6-bromo-3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-butylquinazolin-4-one
CID 126317770
(2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
CID 126306363
2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetamide
CID 126343685
ethyl 2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]acetate
CID 126306934
ethyl (2S)-2-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate
CID 126318348
6-bromo-3-[(2-bromophenyl)methylideneamino]-2-butylquinazolin-4-one
CID 126329972
2-[3-[(6-bromo-4-oxo-2-propylquinazolin-3-yl)iminomethyl]indol-1-yl]acetamide
CID 126326941
methyl (2R)-2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]indol-1-yl]propanoate
CID 126327290
(2S)-2-[4-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2,6-dimethoxyphenoxy]propanoic acid
CID 126328915
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-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]methyl]benzonitrile
CID 126317370

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid (CID 126330122) is (2S)-2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)C(=O)O)c2ccccc12.
What is the InChIKey of (2S)-2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid?
The InChIKey is QMPLGBADKMIVEH-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H23BrN4O3/c1-3-4-9-22-27-20-11-10-17(25)12-19(20)23(30)29(22)26-13-16-14-28(15(2)24(31)32)21-8-6-5-7-18(16)21/h5-8,10-15H,3-4,9H2,1-2H3,(H,31,32)/t15-/m0/s1.
What are the key properties of (2S)-2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid?
(2S)-2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid has a molecular weight of 495.38 g/mol, XLogP of 4.98, 7 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-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 126330122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).