(3E)-5-bromo-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one

C14H11BrN2O — CID 22607647

IUPAC(3E)-5-bromo-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCn1cccc1/C=C1/C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C14H11BrN2O/c1-17-6-2-3-10(17)8-12-11-7-9(15)4-5-13(11)16-14(12)18/h2-8H,1H3,(H,16,18)/b12-8+
InChIKeyKLRLKIWNFAXYST-XYOKQWHBSA-N
MW303.16 g/mol
LogP3.28
Rot. Bonds1

About (3E)-5-bromo-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one

(3E)-5-bromo-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one (PubChem CID 22607647) has the molecular formula C14H11BrN2O and a molecular weight of 303.16 g/mol. Its IUPAC name is (3E)-5-bromo-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-bromo-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one
PubChem CID22607647
Molecular FormulaC14H11BrN2O
Molecular Weight303.16 g/mol
Exact Mass302.01
IUPAC Name(3E)-5-bromo-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one
SMILESCn1cccc1/C=C1/C(=O)Nc2ccc(Br)cc21
InChIInChI=1S/C14H11BrN2O/c1-17-6-2-3-10(17)8-12-11-7-9(15)4-5-13(11)16-14(12)18/h2-8H,1H3,(H,16,18)/b12-8+
InChIKeyKLRLKIWNFAXYST-XYOKQWHBSA-N
XLogP3.28
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_K(4)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
CID 6923929
(3E)-5-bromo-3-[(4-ethylphenyl)methylidene]-1H-indol-2-one
CID 756584
2-[(5-bromo-2-oxo-1H-indol-3-ylidene)methyl]-3-methylquinazolin-4-one
CID 3398441
(3Z)-5-bromo-3-[(2-chlorophenyl)methylidene]-1H-indol-2-one
CID 46504697
(3Z)-5-bromo-3-(furan-2-ylmethylidene)-1H-indol-2-one
CID 46504701
5-bromo-3-[(2-methoxyphenyl)methylidene]-1H-indol-2-one
CID 5147801
5-bromo-3-[(4-chlorophenyl)methylidene]-1H-indol-2-one
CID 4098591
3-[(1-methylpyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one
CID 57171943
5-bromo-3-[(3-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 4569324
(3Z)-5-bromo-3-[(4-propan-2-ylphenyl)methylidene]-1H-indol-2-one
CID 46504696
(3Z)-5-bromo-3-[(3-methyl-1H-indol-2-yl)methylidene]-1H-indol-2-one
CID 22500294
(3Z)-5-bromo-3-[(3-propylphenyl)methylidene]-1H-indol-2-one
CID 59079662

Frequently Asked Questions

What is the IUPAC name of (3E)-5-bromo-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-bromo-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one (CID 22607647) is (3E)-5-bromo-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-bromo-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-bromo-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one is Cn1cccc1/C=C1/C(=O)Nc2ccc(Br)cc21.
What is the InChIKey of (3E)-5-bromo-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one?
The InChIKey is KLRLKIWNFAXYST-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H11BrN2O/c1-17-6-2-3-10(17)8-12-11-7-9(15)4-5-13(11)16-14(12)18/h2-8H,1H3,(H,16,18)/b12-8+.
What are the key properties of (3E)-5-bromo-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one?
(3E)-5-bromo-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one has a molecular weight of 303.16 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-bromo-3-[(1-methylpyrrol-2-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 22607647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).