6-bromo-2-[(2R)-butan-2-yl]-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one

C24H23BrN4O — CID 126337626

IUPAC6-bromo-2-[(2R)-butan-2-yl]-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one
SMILESC=CCn1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21
InChIInChI=1S/C24H23BrN4O/c1-4-12-28-15-17(19-8-6-7-9-22(19)28)14-26-29-23(16(3)5-2)27-21-11-10-18(25)13-20(21)24(29)30/h4,6-11,13-16H,1,5,12H2,2-3H3/t16-/m1/s1
InChIKeyFUXBXGCHZSYJAM-MRXNPFEDSA-N
MW463.38 g/mol
LogP5.70
Rot. Bonds6

About 6-bromo-2-[(2R)-butan-2-yl]-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one (PubChem CID 126337626) has the molecular formula C24H23BrN4O and a molecular weight of 463.38 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(2R)-butan-2-yl]-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one
PubChem CID126337626
Molecular FormulaC24H23BrN4O
Molecular Weight463.38 g/mol
Exact Mass462.11
IUPAC Name6-bromo-2-[(2R)-butan-2-yl]-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one
SMILESC=CCn1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21
InChIInChI=1S/C24H23BrN4O/c1-4-12-28-15-17(19-8-6-7-9-22(19)28)14-26-29-23(16(3)5-2)27-21-11-10-18(25)13-20(21)24(29)30/h4,6-11,13-16H,1,5,12H2,2-3H3/t16-/m1/s1
InChIKeyFUXBXGCHZSYJAM-MRXNPFEDSA-N
XLogP5.70
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.38
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126320913
6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]quinazolin-4-one
CID 126318947
6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126323944
6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2S)-butan-2-yl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126320805
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
6-bromo-3-[(4-bromophenyl)methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126318011
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-2-[(2S)-butan-2-yl]-3-[(3-chlorophenyl)methylideneamino]quinazolin-4-one
CID 126323471
6-bromo-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126293466
6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one
CID 126322615
propan-2-yl 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]acetate
CID 126305197

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one?
The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one (CID 126337626) is 6-bromo-2-[(2R)-butan-2-yl]-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[(2R)-butan-2-yl]-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one is C=CCn1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c2ccccc21.
What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one?
The InChIKey is FUXBXGCHZSYJAM-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H23BrN4O/c1-4-12-28-15-17(19-8-6-7-9-22(19)28)14-26-29-23(16(3)5-2)27-21-11-10-18(25)13-20(21)24(29)30/h4,6-11,13-16H,1,5,12H2,2-3H3/t16-/m1/s1.
What are the key properties of 6-bromo-2-[(2R)-butan-2-yl]-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one?
6-bromo-2-[(2R)-butan-2-yl]-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one has a molecular weight of 463.38 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126337626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).