2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetyl chloride

C12H11ClN2O4S — CID 12822516

IUPAC2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetyl chloride
SMILESCS(=O)(=O)NCc1ccc2[nH]cc(C(=O)C(=O)Cl)c2c1
InChIInChI=1S/C12H11ClN2O4S/c1-20(18,19)15-5-7-2-3-10-8(4-7)9(6-14-10)11(16)12(13)17/h2-4,6,14-15H,5H2,1H3
InChIKeyJEICHPBIQXNCHQ-UHFFFAOYSA-N
MW314.75 g/mol
LogP1.17
Rot. Bonds5

About 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetyl chloride

2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetyl chloride (PubChem CID 12822516) has the molecular formula C12H11ClN2O4S and a molecular weight of 314.75 g/mol. Its IUPAC name is 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetyl chloride.

Molecular Properties

Compound Name2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetyl chloride
PubChem CID12822516
Molecular FormulaC12H11ClN2O4S
Molecular Weight314.75 g/mol
Exact Mass314.01
IUPAC Name2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetyl chloride
SMILESCS(=O)(=O)NCc1ccc2[nH]cc(C(=O)C(=O)Cl)c2c1
InChIInChI=1S/C12H11ClN2O4S/c1-20(18,19)15-5-7-2-3-10-8(4-7)9(6-14-10)11(16)12(13)17/h2-4,6,14-15H,5H2,1H3
InChIKeyJEICHPBIQXNCHQ-UHFFFAOYSA-N
XLogP1.17
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Acetylindole
CID 12802
Indole, 3-(dimethylaminoacetyl)-
CID 34863
5-Carboxamidotryptamine
CID 1809
3-(3-Dimethylaminopropionyl)indole
CID 32750
2-chloro-1-(1H-indol-3-yl)propan-1-one
CID 4868392
1-(3-(2-Aminoethyl)-1H-indol-5-yl)ethanone
CID 20810
2-(1H-Indol-3-yl)-2-oxo-N-p-tolyl-acetamide
CID 3149444
2-(1H-Indol-3-yl)-N,N-dimethyl-2-oxo-acetamide
CID 34471
N-Ethyl-2-(1H-indol-3-yl)-2-oxoacetamide
CID 41500
3-Chloroacetylindole
CID 152961
2-Chloro-1-(1H-indol-3-yl)-2-phenylethan-1-one
CID 3688662
(3Z)-5-(2-chloroacetyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 16662746

Frequently Asked Questions

What is the IUPAC name of 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetyl chloride?
The IUPAC name of 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetyl chloride (CID 12822516) is 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetyl chloride.
What is the SMILES notation for 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetyl chloride?
The canonical SMILES for 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetyl chloride is CS(=O)(=O)NCc1ccc2[nH]cc(C(=O)C(=O)Cl)c2c1.
What is the InChIKey of 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetyl chloride?
The InChIKey is JEICHPBIQXNCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4S/c1-20(18,19)15-5-7-2-3-10-8(4-7)9(6-14-10)11(16)12(13)17/h2-4,6,14-15H,5H2,1H3.
What are the key properties of 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetyl chloride?
2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetyl chloride has a molecular weight of 314.75 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methanesulfonamidomethyl)-1H-indol-3-yl]-2-oxoacetyl chloride is sourced from PubChem (CID 12822516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).