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

C23H21BrN4O3 — CID 126306363

IUPAC(2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)C(=O)O)c2ccccc12
InChIInChI=1S/C23H21BrN4O3/c1-13(2)21-26-19-9-8-16(24)10-18(19)22(29)28(21)25-11-15-12-27(14(3)23(30)31)20-7-5-4-6-17(15)20/h4-14H,1-3H3,(H,30,31)/t14-/m0/s1
InChIKeyVELBRBRILKTHOB-AWEZNQCLSA-N
MW481.35 g/mol
LogP4.76
Rot. Bonds5

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

(2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid (PubChem CID 126306363) has the molecular formula C23H21BrN4O3 and a molecular weight of 481.35 g/mol. Its IUPAC name is (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
PubChem CID126306363
Molecular FormulaC23H21BrN4O3
Molecular Weight481.35 g/mol
Exact Mass480.08
IUPAC Name(2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)C(=O)O)c2ccccc12
InChIInChI=1S/C23H21BrN4O3/c1-13(2)21-26-19-9-8-16(24)10-18(19)22(29)28(21)25-11-15-12-27(14(3)23(30)31)20-7-5-4-6-17(15)20/h4-14H,1-3H3,(H,30,31)/t14-/m0/s1
InChIKeyVELBRBRILKTHOB-AWEZNQCLSA-N
XLogP4.76
TPSA89.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoate
CID 126301973
(2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
CID 126311276
(2S)-2-[3-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
CID 126330122
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
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
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
6-bromo-3-[(4-phenylsulfanylphenyl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126308570
(2R)-2-[4-bromo-2-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]phenoxy]propanoic acid
CID 126280377
6-bromo-3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-butylquinazolin-4-one
CID 126317770

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid (CID 126306363) is (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn([C@@H](C)C(=O)O)c2ccccc12.
What is the InChIKey of (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid?
The InChIKey is VELBRBRILKTHOB-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H21BrN4O3/c1-13(2)21-26-19-9-8-16(24)10-18(19)22(29)28(21)25-11-15-12-27(14(3)23(30)31)20-7-5-4-6-17(15)20/h4-14H,1-3H3,(H,30,31)/t14-/m0/s1.
What are the key properties of (2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid?
(2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid has a molecular weight of 481.35 g/mol, XLogP of 4.76, 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-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid is sourced from PubChem (CID 126306363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).