6-bromo-3-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one

C27H21BrCl2N4O — CID 126292686

IUPAC6-bromo-3-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIInChI=1S/C27H21BrCl2N4O/c1-16(2)26-32-24-10-8-19(28)12-21(24)27(35)34(26)31-13-18-15-33(25-6-4-3-5-20(18)25)14-17-7-9-22(29)23(30)11-17/h3-13,15-16H,14H2,1-2H3
InChIKeyQFNFGCMISZRZSF-UHFFFAOYSA-N
MW568.30 g/mol
LogP7.47
Rot. Bonds5

About 6-bromo-3-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126292686) has the molecular formula C27H21BrCl2N4O and a molecular weight of 568.30 g/mol. Its IUPAC name is 6-bromo-3-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
PubChem CID126292686
Molecular FormulaC27H21BrCl2N4O
Molecular Weight568.30 g/mol
Exact Mass566.03
IUPAC Name6-bromo-3-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12
InChIInChI=1S/C27H21BrCl2N4O/c1-16(2)26-32-24-10-8-19(28)12-21(24)27(35)34(26)31-13-18-15-33(25-6-4-3-5-20(18)25)14-17-7-9-22(29)23(30)11-17/h3-13,15-16H,14H2,1-2H3
InChIKeyQFNFGCMISZRZSF-UHFFFAOYSA-N
XLogP7.47
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.30
LogP ≤ 57.47
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-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126293466
6-bromo-3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126320913
6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126323944
6-bromo-3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-tert-butylquinazolin-4-one
CID 126310991
6-bromo-3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126342500
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-methyl-3-[[1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126296546
6-bromo-2-[(2S)-butan-2-yl]-3-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]quinazolin-4-one
CID 126318947
(2S)-2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]indol-1-yl]propanoic acid
CID 126306363
6-bromo-2-[(2R)-butan-2-yl]-3-[(1-prop-2-enylindol-3-yl)methylideneamino]quinazolin-4-one
CID 126337626
6-bromo-3-[[1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]-2-propylquinazolin-4-one
CID 126333389
6-bromo-3-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126310322

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126292686) is 6-bromo-3-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 6-bromo-3-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one is CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccc(Cl)c(Cl)c2)c2ccccc12.
What is the InChIKey of 6-bromo-3-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
The InChIKey is QFNFGCMISZRZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrCl2N4O/c1-16(2)26-32-24-10-8-19(28)12-21(24)27(35)34(26)31-13-18-15-33(25-6-4-3-5-20(18)25)14-17-7-9-22(29)23(30)11-17/h3-13,15-16H,14H2,1-2H3.
What are the key properties of 6-bromo-3-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one?
6-bromo-3-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 568.30 g/mol, XLogP of 7.47, 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-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126292686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).