(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-1-methylindol-2-one

C14H10BrNOS — CID 2109452

IUPAC(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-1-methylindol-2-one
SMILESCN1C(=O)/C(=C\c2cc(Br)cs2)c2ccccc21
InChIInChI=1S/C14H10BrNOS/c1-16-13-5-3-2-4-11(13)12(14(16)17)7-10-6-9(15)8-18-10/h2-8H,1H3/b12-7-
InChIKeyBOPYVRQHUDEGFS-GHXNOFRVSA-N
MW320.21 g/mol
LogP4.03
Rot. Bonds1

About (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-1-methylindol-2-one

(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-1-methylindol-2-one (PubChem CID 2109452) has the molecular formula C14H10BrNOS and a molecular weight of 320.21 g/mol. Its IUPAC name is (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-1-methylindol-2-one
PubChem CID2109452
Molecular FormulaC14H10BrNOS
Molecular Weight320.21 g/mol
Exact Mass318.97
IUPAC Name(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-1-methylindol-2-one
SMILESCN1C(=O)/C(=C\c2cc(Br)cs2)c2ccccc21
InChIInChI=1S/C14H10BrNOS/c1-16-13-5-3-2-4-11(13)12(14(16)17)7-10-6-9(15)8-18-10/h2-8H,1H3/b12-7-
InChIKeyBOPYVRQHUDEGFS-GHXNOFRVSA-N
XLogP4.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(4-bromothiophen-2-yl)methylidene]-1-methylindol-2-one?
The IUPAC name of (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-1-methylindol-2-one (CID 2109452) is (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-1-methylindol-2-one.
What is the SMILES notation for (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-1-methylindol-2-one?
The canonical SMILES for (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-1-methylindol-2-one is CN1C(=O)/C(=C\c2cc(Br)cs2)c2ccccc21.
What is the InChIKey of (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-1-methylindol-2-one?
The InChIKey is BOPYVRQHUDEGFS-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H10BrNOS/c1-16-13-5-3-2-4-11(13)12(14(16)17)7-10-6-9(15)8-18-10/h2-8H,1H3/b12-7-.
What are the key properties of (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-1-methylindol-2-one?
(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-1-methylindol-2-one has a molecular weight of 320.21 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-bromothiophen-2-yl)methylidene]-1-methylindol-2-one is sourced from PubChem (CID 2109452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).