2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one

C25H17BrIN3O3 — CID 4573158

IUPAC2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(C=C3C(=O)N(C)c4ccc(Br)cc43)nc3ccc(I)cc3c2=O)c1
InChIInChI=1S/C25H17BrIN3O3/c1-29-22-9-6-14(26)10-18(22)19(24(29)31)13-23-28-21-8-7-15(27)11-20(21)25(32)30(23)16-4-3-5-17(12-16)33-2/h3-13H,1-2H3
InChIKeyLBSLXOOZOQYBGX-UHFFFAOYSA-N
MW614.24 g/mol
LogP5.28
Rot. Bonds3

About 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one

2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one (PubChem CID 4573158) has the molecular formula C25H17BrIN3O3 and a molecular weight of 614.24 g/mol. Its IUPAC name is 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one
PubChem CID4573158
Molecular FormulaC25H17BrIN3O3
Molecular Weight614.24 g/mol
Exact Mass612.95
IUPAC Name2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one
SMILESCOc1cccc(-n2c(C=C3C(=O)N(C)c4ccc(Br)cc43)nc3ccc(I)cc3c2=O)c1
InChIInChI=1S/C25H17BrIN3O3/c1-29-22-9-6-14(26)10-18(22)19(24(29)31)13-23-28-21-8-7-15(27)11-20(21)25(32)30(23)16-4-3-5-17(12-16)33-2/h3-13H,1-2H3
InChIKeyLBSLXOOZOQYBGX-UHFFFAOYSA-N
XLogP5.28
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.24
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-1-methyl-2-oxoindol-3-ylidene)methyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one (CID 4573158) is 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one is COc1cccc(-n2c(C=C3C(=O)N(C)c4ccc(Br)cc43)nc3ccc(I)cc3c2=O)c1.
What is the InChIKey of 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one?
The InChIKey is LBSLXOOZOQYBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrIN3O3/c1-29-22-9-6-14(26)10-18(22)19(24(29)31)13-23-28-21-8-7-15(27)11-20(21)25(32)30(23)16-4-3-5-17(12-16)33-2/h3-13H,1-2H3.
What are the key properties of 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one?
2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one has a molecular weight of 614.24 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-1-methyl-2-oxoindol-3-ylidene)methyl]-6-iodo-3-(3-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 4573158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).