3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one

C30H27BrN4O — CID 126306389

IUPAC3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cn(Cc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C30H27BrN4O/c31-24-16-14-21(15-17-24)19-34-20-23(25-10-5-7-13-28(25)34)18-32-35-29(22-8-2-1-3-9-22)33-27-12-6-4-11-26(27)30(35)36/h4-7,10-18,20,22H,1-3,8-9,19H2
InChIKeyVICSEIWTJQRKDV-UHFFFAOYSA-N
MW539.48 g/mol
LogP7.09
Rot. Bonds5

About 3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one

3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126306389) has the molecular formula C30H27BrN4O and a molecular weight of 539.48 g/mol. Its IUPAC name is 3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

Compound Name3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
PubChem CID126306389
Molecular FormulaC30H27BrN4O
Molecular Weight539.48 g/mol
Exact Mass538.14
IUPAC Name3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
SMILESO=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cn(Cc2ccc(Br)cc2)c2ccccc12
InChIInChI=1S/C30H27BrN4O/c31-24-16-14-21(15-17-24)19-34-20-23(25-10-5-7-13-28(25)34)18-32-35-29(22-8-2-1-3-9-22)33-27-12-6-4-11-26(27)30(35)36/h4-7,10-18,20,22H,1-3,8-9,19H2
InChIKeyVICSEIWTJQRKDV-UHFFFAOYSA-N
XLogP7.09
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.48
LogP ≤ 57.09
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

3-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126313374
2-cyclohexyl-3-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]quinazolin-4-one
CID 126314089
2-cyclohexyl-3-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126312948
3-[[1-[(2R)-butan-2-yl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126303608
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
3-[[5-bromo-2-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126314528
6-bromo-3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-[(2R)-butan-2-yl]quinazolin-4-one
CID 126320913
3-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]-2-phenylquinazolin-4-one
CID 126407233
6-bromo-2-cyclohexyl-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126316993
3-[[4-[(4-bromophenyl)methoxy]-3-nitrophenyl]methylideneamino]-2-cyclohexylquinazolin-4-one
CID 126287645
6-bromo-2-cyclohexyl-3-[(3,4-dichlorophenyl)methylideneamino]quinazolin-4-one
CID 126328460

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The IUPAC name of 3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126306389) is 3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one.
What is the SMILES notation for 3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The canonical SMILES for 3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one is O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cn(Cc2ccc(Br)cc2)c2ccccc12.
What is the InChIKey of 3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
The InChIKey is VICSEIWTJQRKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrN4O/c31-24-16-14-21(15-17-24)19-34-20-23(25-10-5-7-13-28(25)34)18-32-35-29(22-8-2-1-3-9-22)33-27-12-6-4-11-26(27)30(35)36/h4-7,10-18,20,22H,1-3,8-9,19H2.
What are the key properties of 3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one?
3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 539.48 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126306389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).