4-[(5-bromo-1-methylindol-3-yl)methylidene]-3-methyl-1,2-oxazol-5-one

C14H11BrN2O2 — CID 139291572

IUPAC4-[(5-bromo-1-methylindol-3-yl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1=Cc1cn(C)c2ccc(Br)cc12
InChIInChI=1S/C14H11BrN2O2/c1-8-11(14(18)19-16-8)5-9-7-17(2)13-4-3-10(15)6-12(9)13/h3-7H,1-2H3
InChIKeyMZVPQRMANZDEQC-UHFFFAOYSA-N
MW319.16 g/mol
LogP3.26
Rot. Bonds1

About 4-[(5-bromo-1-methylindol-3-yl)methylidene]-3-methyl-1,2-oxazol-5-one

4-[(5-bromo-1-methylindol-3-yl)methylidene]-3-methyl-1,2-oxazol-5-one (PubChem CID 139291572) has the molecular formula C14H11BrN2O2 and a molecular weight of 319.16 g/mol. Its IUPAC name is 4-[(5-bromo-1-methylindol-3-yl)methylidene]-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[(5-bromo-1-methylindol-3-yl)methylidene]-3-methyl-1,2-oxazol-5-one
PubChem CID139291572
Molecular FormulaC14H11BrN2O2
Molecular Weight319.16 g/mol
Exact Mass318.00
IUPAC Name4-[(5-bromo-1-methylindol-3-yl)methylidene]-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1=Cc1cn(C)c2ccc(Br)cc12
InChIInChI=1S/C14H11BrN2O2/c1-8-11(14(18)19-16-8)5-9-7-17(2)13-4-3-10(15)6-12(9)13/h3-7H,1-2H3
InChIKeyMZVPQRMANZDEQC-UHFFFAOYSA-N
XLogP3.26
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

(4Z)-4-[(6-bromo-4-oxochromen-3-yl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 10496906
(4Z)-4-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-3-methyl-1,2-oxazol-5-one
CID 126099457
4-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 5121650
(E)-3-(5-bromo-1-methylindol-3-yl)but-2-enoic acid
CID 82278720
(4E)-3-methyl-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
CID 718659
3-methyl-4-(thiophen-2-ylmethylidene)-1,2-oxazol-5-one
CID 705406
(3Z)-3-[(1-methylindol-3-yl)methylidene]-4-propan-2-ylideneoxolane-2,5-dione
CID 6155729
2-[[5-bromo-1-[2-(2-methylphenoxy)ethyl]indol-3-yl]methylidene]indene-1,3-dione
CID 126137734
(4Z)-4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 5436815
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 1047667
1,5-dimethylindole-3-carbaldehyde
CID 1419073
6-bromo-1-methylquinolin-4-one
CID 1377385

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-1-methylindol-3-yl)methylidene]-3-methyl-1,2-oxazol-5-one?
The IUPAC name of 4-[(5-bromo-1-methylindol-3-yl)methylidene]-3-methyl-1,2-oxazol-5-one (CID 139291572) is 4-[(5-bromo-1-methylindol-3-yl)methylidene]-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for 4-[(5-bromo-1-methylindol-3-yl)methylidene]-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for 4-[(5-bromo-1-methylindol-3-yl)methylidene]-3-methyl-1,2-oxazol-5-one is CC1=NOC(=O)C1=Cc1cn(C)c2ccc(Br)cc12.
What is the InChIKey of 4-[(5-bromo-1-methylindol-3-yl)methylidene]-3-methyl-1,2-oxazol-5-one?
The InChIKey is MZVPQRMANZDEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O2/c1-8-11(14(18)19-16-8)5-9-7-17(2)13-4-3-10(15)6-12(9)13/h3-7H,1-2H3.
What are the key properties of 4-[(5-bromo-1-methylindol-3-yl)methylidene]-3-methyl-1,2-oxazol-5-one?
4-[(5-bromo-1-methylindol-3-yl)methylidene]-3-methyl-1,2-oxazol-5-one has a molecular weight of 319.16 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-1-methylindol-3-yl)methylidene]-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 139291572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).