4-(5-chloroindol-1-yl)-1-thiophen-2-ylbutan-1-one

C16H14ClNOS — CID 63879726

IUPAC4-(5-chloroindol-1-yl)-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCn1ccc2cc(Cl)ccc21)c1cccs1
InChIInChI=1S/C16H14ClNOS/c17-13-5-6-14-12(11-13)7-9-18(14)8-1-3-15(19)16-4-2-10-20-16/h2,4-7,9-11H,1,3,8H2
InChIKeyVLNDXHWJCVPVLP-UHFFFAOYSA-N
MW303.81 g/mol
LogP5.02
Rot. Bonds5

About 4-(5-chloroindol-1-yl)-1-thiophen-2-ylbutan-1-one

4-(5-chloroindol-1-yl)-1-thiophen-2-ylbutan-1-one (PubChem CID 63879726) has the molecular formula C16H14ClNOS and a molecular weight of 303.81 g/mol. Its IUPAC name is 4-(5-chloroindol-1-yl)-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-(5-chloroindol-1-yl)-1-thiophen-2-ylbutan-1-one
PubChem CID63879726
Molecular FormulaC16H14ClNOS
Molecular Weight303.81 g/mol
Exact Mass303.05
IUPAC Name4-(5-chloroindol-1-yl)-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCn1ccc2cc(Cl)ccc21)c1cccs1
InChIInChI=1S/C16H14ClNOS/c17-13-5-6-14-12(11-13)7-9-18(14)8-1-3-15(19)16-4-2-10-20-16/h2,4-7,9-11H,1,3,8H2
InChIKeyVLNDXHWJCVPVLP-UHFFFAOYSA-N
XLogP5.02
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.81
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(7-chloroindol-1-yl)-1-thiophen-2-ylbutan-1-one
CID 103474546
6-(5-chloroindol-1-yl)hexan-2-one
CID 63879725
3-(5-chloroindol-1-yl)propanehydrazide
CID 63878514
N-[2-(5-chloroindol-1-yl)ethyl]-2-thiophen-2-ylethanamine
CID 63879905
1-(2,4-dichlorophenyl)-4-thiophen-2-ylbutane-1,4-dione
CID 126060994
4-(2,5-dichlorophenyl)sulfinyl-1-thiophen-2-ylbutan-1-one
CID 64637636
4-amino-1-thiophen-2-ylbutan-1-one
CID 55267003
5-(6-chloroindol-1-yl)pentan-2-one
CID 62023769
4-pyrazol-1-yl-1-thiophen-2-ylbutan-1-one
CID 43793295
5-chloro-1-(3-ethylsulfonylpropyl)indole
CID 116623147
4-(2,5-dichlorophenyl)sulfonyl-1-thiophen-2-ylbutan-1-one
CID 64643110
(E)-but-2-enedioic acid;2-(5-chloroindol-1-yl)ethanamine
CID 18986305

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloroindol-1-yl)-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-(5-chloroindol-1-yl)-1-thiophen-2-ylbutan-1-one (CID 63879726) is 4-(5-chloroindol-1-yl)-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-(5-chloroindol-1-yl)-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-(5-chloroindol-1-yl)-1-thiophen-2-ylbutan-1-one is O=C(CCCn1ccc2cc(Cl)ccc21)c1cccs1.
What is the InChIKey of 4-(5-chloroindol-1-yl)-1-thiophen-2-ylbutan-1-one?
The InChIKey is VLNDXHWJCVPVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNOS/c17-13-5-6-14-12(11-13)7-9-18(14)8-1-3-15(19)16-4-2-10-20-16/h2,4-7,9-11H,1,3,8H2.
What are the key properties of 4-(5-chloroindol-1-yl)-1-thiophen-2-ylbutan-1-one?
4-(5-chloroindol-1-yl)-1-thiophen-2-ylbutan-1-one has a molecular weight of 303.81 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloroindol-1-yl)-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 63879726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).