2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile

C23H20BrN5O — CID 126314886

IUPAC2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile
SMILESCc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC#N
InChIInChI=1S/C23H20BrN5O/c1-14(2)22-27-20-9-8-16(24)12-18(20)23(30)29(22)26-13-19-15(3)28(11-10-25)21-7-5-4-6-17(19)21/h4-9,12-14H,11H2,1-3H3
InChIKeyYHICCPRYQPXEGQ-UHFFFAOYSA-N
MW462.35 g/mol
LogP4.95
Rot. Bonds4

About 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile

2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile (PubChem CID 126314886) has the molecular formula C23H20BrN5O and a molecular weight of 462.35 g/mol. Its IUPAC name is 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile
PubChem CID126314886
Molecular FormulaC23H20BrN5O
Molecular Weight462.35 g/mol
Exact Mass461.09
IUPAC Name2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile
SMILESCc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC#N
InChIInChI=1S/C23H20BrN5O/c1-14(2)22-27-20-9-8-16(24)12-18(20)23(30)29(22)26-13-19-15(3)28(11-10-25)21-7-5-4-6-17(19)21/h4-9,12-14H,11H2,1-3H3
InChIKeyYHICCPRYQPXEGQ-UHFFFAOYSA-N
XLogP4.95
TPSA75.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126299561
2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile
CID 126307571
6-bromo-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]-2-propan-2-ylquinazolin-4-one
CID 126312043
2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]-N-(4-chlorophenyl)acetamide
CID 126288643
2-[3-[[6-bromo-2-[(2R)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]acetamide
CID 126326689
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
6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one
CID 126324586
2-[3-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-2-methylindol-1-yl]-N-(2-methylphenyl)acetamide
CID 126325111
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
ethyl 2-[3-[(6-bromo-2-ethyl-4-oxoquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetate
CID 126295526
6-bromo-2-tert-butyl-3-[[2-methyl-1-[(3-methylphenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
CID 126291393

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile?
The IUPAC name of 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile (CID 126314886) is 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile is Cc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1CC#N.
What is the InChIKey of 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile?
The InChIKey is YHICCPRYQPXEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN5O/c1-14(2)22-27-20-9-8-16(24)12-18(20)23(30)29(22)26-13-19-15(3)28(11-10-25)21-7-5-4-6-17(19)21/h4-9,12-14H,11H2,1-3H3.
What are the key properties of 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile?
2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile has a molecular weight of 462.35 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-bromo-4-oxo-2-propan-2-ylquinazolin-3-yl)iminomethyl]-2-methylindol-1-yl]acetonitrile is sourced from PubChem (CID 126314886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).