(3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one

C16H12BrNO — CID 112979057

IUPAC(3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)/C(=C\c1cccc(Br)c1)C(=O)N2
InChIInChI=1S/C16H12BrNO/c1-10-5-6-15-13(7-10)14(16(19)18-15)9-11-3-2-4-12(17)8-11/h2-9H,1H3,(H,18,19)/b14-9+
InChIKeyRAHFJPZFAUGNNY-NTEUORMPSA-N
MW314.18 g/mol
LogP4.25
Rot. Bonds1

About (3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one

(3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one (PubChem CID 112979057) has the molecular formula C16H12BrNO and a molecular weight of 314.18 g/mol. Its IUPAC name is (3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one
PubChem CID112979057
Molecular FormulaC16H12BrNO
Molecular Weight314.18 g/mol
Exact Mass313.01
IUPAC Name(3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one
SMILESCc1ccc2c(c1)/C(=C\c1cccc(Br)c1)C(=O)N2
InChIInChI=1S/C16H12BrNO/c1-10-5-6-15-13(7-10)14(16(19)18-15)9-11-3-2-4-12(17)8-11/h2-9H,1H3,(H,18,19)/b14-9+
InChIKeyRAHFJPZFAUGNNY-NTEUORMPSA-N
XLogP4.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-5-bromo-3-[(4-methylphenyl)methylidene]-1H-indol-2-one
CID 6923929
(3E)-3-[(3-ethoxyphenyl)methylidene]-5-methyl-1H-indol-2-one
CID 112979053
5-bromo-3-[(3-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 4569324
(3E)-3-[(4-fluorophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 92958265
(3Z)-5-bromo-3-[(3-propylphenyl)methylidene]-1H-indol-2-one
CID 59079662
3-[(3-bromophenyl)methylidene]-6-chloro-1H-indol-2-one
CID 3925589
(3Z)-3-[(3-bromophenyl)methylidene]-6-chloro-1H-indol-2-one
CID 962912
3-[(3-bromophenyl)methylidene]-6-methoxy-1H-indol-2-one
CID 71237885
3-benzylidene-6-methyl-1H-indol-2-one
CID 71248660
CID 177342268
CID 177342268
(3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one
CID 46887441
(3E)-5-methyl-3-[(3,4,5-trimethoxyphenyl)methylidene]-1H-indol-2-one
CID 92962049

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one?
The IUPAC name of (3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one (CID 112979057) is (3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one is Cc1ccc2c(c1)/C(=C\c1cccc(Br)c1)C(=O)N2.
What is the InChIKey of (3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one?
The InChIKey is RAHFJPZFAUGNNY-NTEUORMPSA-N. The full InChI is InChI=1S/C16H12BrNO/c1-10-5-6-15-13(7-10)14(16(19)18-15)9-11-3-2-4-12(17)8-11/h2-9H,1H3,(H,18,19)/b14-9+.
What are the key properties of (3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one?
(3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one has a molecular weight of 314.18 g/mol, XLogP of 4.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one is sourced from PubChem (CID 112979057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).