(3Z)-3-[2-(5-bromothiophen-2-yl)-2-oxoethylidene]-5,7-dimethyl-1H-indol-2-one

C16H12BrNO2S — CID 2199612

IUPAC(3Z)-3-[2-(5-bromothiophen-2-yl)-2-oxoethylidene]-5,7-dimethyl-1H-indol-2-one
SMILESCc1cc(C)c2c(c1)/C(=C/C(=O)c1ccc(Br)s1)C(=O)N2
InChIInChI=1S/C16H12BrNO2S/c1-8-5-9(2)15-10(6-8)11(16(20)18-15)7-12(19)13-3-4-14(17)21-13/h3-7H,1-2H3,(H,18,20)/b11-7-
InChIKeyGFEUECMZJGEBGI-XFFZJAGNSA-N
MW362.25 g/mol
LogP4.35
Rot. Bonds2

About (3Z)-3-[2-(5-bromothiophen-2-yl)-2-oxoethylidene]-5,7-dimethyl-1H-indol-2-one

(3Z)-3-[2-(5-bromothiophen-2-yl)-2-oxoethylidene]-5,7-dimethyl-1H-indol-2-one (PubChem CID 2199612) has the molecular formula C16H12BrNO2S and a molecular weight of 362.25 g/mol. Its IUPAC name is (3Z)-3-[2-(5-bromothiophen-2-yl)-2-oxoethylidene]-5,7-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[2-(5-bromothiophen-2-yl)-2-oxoethylidene]-5,7-dimethyl-1H-indol-2-one
PubChem CID2199612
Molecular FormulaC16H12BrNO2S
Molecular Weight362.25 g/mol
Exact Mass360.98
IUPAC Name(3Z)-3-[2-(5-bromothiophen-2-yl)-2-oxoethylidene]-5,7-dimethyl-1H-indol-2-one
SMILESCc1cc(C)c2c(c1)/C(=C/C(=O)c1ccc(Br)s1)C(=O)N2
InChIInChI=1S/C16H12BrNO2S/c1-8-5-9(2)15-10(6-8)11(16(20)18-15)7-12(19)13-3-4-14(17)21-13/h3-7H,1-2H3,(H,18,20)/b11-7-
InChIKeyGFEUECMZJGEBGI-XFFZJAGNSA-N
XLogP4.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[2-(5-bromothiophen-2-yl)-2-oxoethylidene]-5,7-dimethyl-1H-indol-2-one?
The IUPAC name of (3Z)-3-[2-(5-bromothiophen-2-yl)-2-oxoethylidene]-5,7-dimethyl-1H-indol-2-one (CID 2199612) is (3Z)-3-[2-(5-bromothiophen-2-yl)-2-oxoethylidene]-5,7-dimethyl-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[2-(5-bromothiophen-2-yl)-2-oxoethylidene]-5,7-dimethyl-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[2-(5-bromothiophen-2-yl)-2-oxoethylidene]-5,7-dimethyl-1H-indol-2-one is Cc1cc(C)c2c(c1)/C(=C/C(=O)c1ccc(Br)s1)C(=O)N2.
What is the InChIKey of (3Z)-3-[2-(5-bromothiophen-2-yl)-2-oxoethylidene]-5,7-dimethyl-1H-indol-2-one?
The InChIKey is GFEUECMZJGEBGI-XFFZJAGNSA-N. The full InChI is InChI=1S/C16H12BrNO2S/c1-8-5-9(2)15-10(6-8)11(16(20)18-15)7-12(19)13-3-4-14(17)21-13/h3-7H,1-2H3,(H,18,20)/b11-7-.
What are the key properties of (3Z)-3-[2-(5-bromothiophen-2-yl)-2-oxoethylidene]-5,7-dimethyl-1H-indol-2-one?
(3Z)-3-[2-(5-bromothiophen-2-yl)-2-oxoethylidene]-5,7-dimethyl-1H-indol-2-one has a molecular weight of 362.25 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[2-(5-bromothiophen-2-yl)-2-oxoethylidene]-5,7-dimethyl-1H-indol-2-one is sourced from PubChem (CID 2199612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).