5-chloro-2-(1H-indol-3-ylmethylidene)-1-benzothiophen-3-one

C17H10ClNOS — CID 67028094

IUPAC5-chloro-2-(1H-indol-3-ylmethylidene)-1-benzothiophen-3-one
SMILESO=C1C(=Cc2c[nH]c3ccccc23)Sc2ccc(Cl)cc21
InChIInChI=1S/C17H10ClNOS/c18-11-5-6-15-13(8-11)17(20)16(21-15)7-10-9-19-14-4-2-1-3-12(10)14/h1-9,19H
InChIKeyPEXOGOFTWMRALD-UHFFFAOYSA-N
MW311.79 g/mol
LogP5.15
Rot. Bonds1

About 5-chloro-2-(1H-indol-3-ylmethylidene)-1-benzothiophen-3-one

5-chloro-2-(1H-indol-3-ylmethylidene)-1-benzothiophen-3-one (PubChem CID 67028094) has the molecular formula C17H10ClNOS and a molecular weight of 311.79 g/mol. Its IUPAC name is 5-chloro-2-(1H-indol-3-ylmethylidene)-1-benzothiophen-3-one.

Molecular Properties

Compound Name5-chloro-2-(1H-indol-3-ylmethylidene)-1-benzothiophen-3-one
PubChem CID67028094
Molecular FormulaC17H10ClNOS
Molecular Weight311.79 g/mol
Exact Mass311.02
IUPAC Name5-chloro-2-(1H-indol-3-ylmethylidene)-1-benzothiophen-3-one
SMILESO=C1C(=Cc2c[nH]c3ccccc23)Sc2ccc(Cl)cc21
InChIInChI=1S/C17H10ClNOS/c18-11-5-6-15-13(8-11)17(20)16(21-15)7-10-9-19-14-4-2-1-3-12(10)14/h1-9,19H
InChIKeyPEXOGOFTWMRALD-UHFFFAOYSA-N
XLogP5.15
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.79
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 135472516
6-chloro-1H-indole-3-carbaldehyde
CID 12614669
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CID 23803796
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3-one
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CID 91600485
N-(4-chloro-2-methylphenyl)-N'-(1H-indol-3-ylmethylideneamino)butanediamide
CID 3915697
2,2-bis(4-chlorophenyl)-2-hydroxy-N-(1H-indol-3-ylmethylideneamino)acetamide
CID 1493686
(3E)-3-(1H-indol-3-ylmethylidene)-5-methyl-1H-indol-2-one
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1H-indol-3-ylmethylidene)-1-benzothiophen-3-one?
The IUPAC name of 5-chloro-2-(1H-indol-3-ylmethylidene)-1-benzothiophen-3-one (CID 67028094) is 5-chloro-2-(1H-indol-3-ylmethylidene)-1-benzothiophen-3-one.
What is the SMILES notation for 5-chloro-2-(1H-indol-3-ylmethylidene)-1-benzothiophen-3-one?
The canonical SMILES for 5-chloro-2-(1H-indol-3-ylmethylidene)-1-benzothiophen-3-one is O=C1C(=Cc2c[nH]c3ccccc23)Sc2ccc(Cl)cc21.
What is the InChIKey of 5-chloro-2-(1H-indol-3-ylmethylidene)-1-benzothiophen-3-one?
The InChIKey is PEXOGOFTWMRALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClNOS/c18-11-5-6-15-13(8-11)17(20)16(21-15)7-10-9-19-14-4-2-1-3-12(10)14/h1-9,19H.
What are the key properties of 5-chloro-2-(1H-indol-3-ylmethylidene)-1-benzothiophen-3-one?
5-chloro-2-(1H-indol-3-ylmethylidene)-1-benzothiophen-3-one has a molecular weight of 311.79 g/mol, XLogP of 5.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1H-indol-3-ylmethylidene)-1-benzothiophen-3-one is sourced from PubChem (CID 67028094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).