(3E)-3-[(4-bromothiophen-2-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one

C13H6BrClN2O3S — CID 43071473

IUPAC(3E)-3-[(4-bromothiophen-2-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)c([N+](=O)[O-])cc2/C1=C\c1cc(Br)cs1
InChIInChI=1S/C13H6BrClN2O3S/c14-6-1-7(21-5-6)2-9-8-3-12(17(19)20)10(15)4-11(8)16-13(9)18/h1-5H,(H,16,18)/b9-2+
InChIKeyYWNWHIXWOXRCLM-XNWCZRBMSA-N
MW385.63 g/mol
LogP4.56
Rot. Bonds2

About (3E)-3-[(4-bromothiophen-2-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one

(3E)-3-[(4-bromothiophen-2-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one (PubChem CID 43071473) has the molecular formula C13H6BrClN2O3S and a molecular weight of 385.63 g/mol. Its IUPAC name is (3E)-3-[(4-bromothiophen-2-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(4-bromothiophen-2-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
PubChem CID43071473
Molecular FormulaC13H6BrClN2O3S
Molecular Weight385.63 g/mol
Exact Mass383.90
IUPAC Name(3E)-3-[(4-bromothiophen-2-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)c([N+](=O)[O-])cc2/C1=C\c1cc(Br)cs1
InChIInChI=1S/C13H6BrClN2O3S/c14-6-1-7(21-5-6)2-9-8-3-12(17(19)20)10(15)4-11(8)16-13(9)18/h1-5H,(H,16,18)/b9-2+
InChIKeyYWNWHIXWOXRCLM-XNWCZRBMSA-N
XLogP4.56
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.63
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(2-bromophenyl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
CID 43068024
(3E)-6-chloro-3-[(4-fluorophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 43068039
(3Z)-3-[(4-bromothiophen-2-yl)methylidene]-1H-indol-2-one
CID 6036100
(3E)-6-chloro-3-[(4-methyl-3-nitrophenyl)methylidene]-5-nitro-1H-indol-2-one
CID 43071469
methyl 4-[(E)-(6-chloro-5-nitro-2-oxo-1H-indol-3-ylidene)methyl]benzoate
CID 43068023
(3Z)-3-[(1-benzylpyrazol-4-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one
CID 47029662
(3E)-5-chloro-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 2688437
(3E)-6-chloro-3-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-nitro-1H-indol-2-one
CID 43068017
(3E)-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 2357006
5,7-dibromo-3-[(4-chloro-3-nitrophenyl)methylidene]-1H-indol-2-one
CID 57229658
(3Z)-5-bromo-3-[(2-chlorophenyl)methylidene]-1H-indol-2-one
CID 46504697
(3E)-5-nitro-3-(thiophen-2-ylmethylidene)-1H-indol-2-one
CID 22394616

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-bromothiophen-2-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one?
The IUPAC name of (3E)-3-[(4-bromothiophen-2-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one (CID 43071473) is (3E)-3-[(4-bromothiophen-2-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[(4-bromothiophen-2-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one?
The canonical SMILES for (3E)-3-[(4-bromothiophen-2-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one is O=C1Nc2cc(Cl)c([N+](=O)[O-])cc2/C1=C\c1cc(Br)cs1.
What is the InChIKey of (3E)-3-[(4-bromothiophen-2-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one?
The InChIKey is YWNWHIXWOXRCLM-XNWCZRBMSA-N. The full InChI is InChI=1S/C13H6BrClN2O3S/c14-6-1-7(21-5-6)2-9-8-3-12(17(19)20)10(15)4-11(8)16-13(9)18/h1-5H,(H,16,18)/b9-2+.
What are the key properties of (3E)-3-[(4-bromothiophen-2-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one?
(3E)-3-[(4-bromothiophen-2-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one has a molecular weight of 385.63 g/mol, XLogP of 4.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-bromothiophen-2-yl)methylidene]-6-chloro-5-nitro-1H-indol-2-one is sourced from PubChem (CID 43071473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).