2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylquinazolin-4-one

C18H12BrN3O2 — CID 3398441

IUPAC2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylquinazolin-4-one
SMILESCn1c(C=C2C(=O)Nc3ccc(Br)cc32)nc2ccccc2c1=O
InChIInChI=1S/C18H12BrN3O2/c1-22-16(20-14-5-3-2-4-11(14)18(22)24)9-13-12-8-10(19)6-7-15(12)21-17(13)23/h2-9H,1H3,(H,21,23)
InChIKeyWDPQTKPTOJLMIT-UHFFFAOYSA-N
MW382.22 g/mol
LogP3.19
Rot. Bonds1

About 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylquinazolin-4-one

2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylquinazolin-4-one (PubChem CID 3398441) has the molecular formula C18H12BrN3O2 and a molecular weight of 382.22 g/mol. Its IUPAC name is 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylquinazolin-4-one.

Molecular Properties

Compound Name2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylquinazolin-4-one
PubChem CID3398441
Molecular FormulaC18H12BrN3O2
Molecular Weight382.22 g/mol
Exact Mass381.01
IUPAC Name2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylquinazolin-4-one
SMILESCn1c(C=C2C(=O)Nc3ccc(Br)cc32)nc2ccccc2c1=O
InChIInChI=1S/C18H12BrN3O2/c1-22-16(20-14-5-3-2-4-11(14)18(22)24)9-13-12-8-10(19)6-7-15(12)21-17(13)23/h2-9H,1H3,(H,21,23)
InChIKeyWDPQTKPTOJLMIT-UHFFFAOYSA-N
XLogP3.19
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylquinazolin-4-one?
The IUPAC name of 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylquinazolin-4-one (CID 3398441) is 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylquinazolin-4-one.
What is the SMILES notation for 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylquinazolin-4-one?
The canonical SMILES for 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylquinazolin-4-one is Cn1c(C=C2C(=O)Nc3ccc(Br)cc32)nc2ccccc2c1=O.
What is the InChIKey of 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylquinazolin-4-one?
The InChIKey is WDPQTKPTOJLMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O2/c1-22-16(20-14-5-3-2-4-11(14)18(22)24)9-13-12-8-10(19)6-7-15(12)21-17(13)23/h2-9H,1H3,(H,21,23).
What are the key properties of 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylquinazolin-4-one?
2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylquinazolin-4-one has a molecular weight of 382.22 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylquinazolin-4-one is sourced from PubChem (CID 3398441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).