6-bromo-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C25H27BrN4O — CID 126312043

IUPAC6-bromo-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC[C@@H](C)n1c(C)c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21
InChIInChI=1S/C25H27BrN4O/c1-6-16(4)29-17(5)21(19-9-7-8-10-23(19)29)14-27-30-24(15(2)3)28-22-12-11-18(26)13-20(22)25(30)31/h7-16H,6H2,1-5H3/t16-/m1/s1
InChIKeyOJUQYVHNTBWUEL-MRXNPFEDSA-N
MW479.42 g/mol
LogP6.40
Rot. Bonds5

About 6-bromo-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126312043) has the molecular formula C25H27BrN4O and a molecular weight of 479.42 g/mol. Its IUPAC name is 6-bromo-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126312043
Molecular FormulaC25H27BrN4O
Molecular Weight479.42 g/mol
Exact Mass478.14
IUPAC Name6-bromo-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC[C@@H](C)n1c(C)c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21
InChIInChI=1S/C25H27BrN4O/c1-6-16(4)29-17(5)21(19-9-7-8-10-23(19)29)14-27-30-24(15(2)3)28-22-12-11-18(26)13-20(22)25(30)31/h7-16H,6H2,1-5H3/t16-/m1/s1
InChIKeyOJUQYVHNTBWUEL-MRXNPFEDSA-N
XLogP6.40
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.42
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one
CID 126324586
6-bromo-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126299561
2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile
CID 126314886
6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methylideneamino]quinazolin-4-one
CID 126338255
6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methylideneamino]quinazolin-4-one
CID 126338250
2-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]acetamide
CID 126326689
ethyl (2S)-2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate
CID 126296803
ethyl (2R)-2-[3-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]propanoate
CID 126313304
6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126320805
2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(4-chlorophenyl)acetamide
CID 126288643
6-bromo-2-[(2R)-butan-2-yl]-3-[[2-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylideneamino]quinazolin-4-one
CID 126328490
2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide
CID 126325111

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126312043) is 6-bromo-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one is CC[C@@H](C)n1c(C)c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21.
What is the InChIKey of 6-bromo-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is OJUQYVHNTBWUEL-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H27BrN4O/c1-6-16(4)29-17(5)21(19-9-7-8-10-23(19)29)14-27-30-24(15(2)3)28-22-12-11-18(26)13-20(22)25(30)31/h7-16H,6H2,1-5H3/t16-/m1/s1.
What are the key properties of 6-bromo-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 479.42 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126312043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).