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

C17H12ClNO3 — CID 21071441

IUPAC2-[5-(2-methylphenoxy)-1H-indol-3-yl]-2-oxoacetyl chloride
SMILESCc1ccccc1Oc1ccc2[nH]cc(C(=O)C(=O)Cl)c2c1
InChIInChI=1S/C17H12ClNO3/c1-10-4-2-3-5-15(10)22-11-6-7-14-12(8-11)13(9-19-14)16(20)17(18)21/h2-9,19H,1H3
InChIKeyCRNSQNLLZJYIMH-UHFFFAOYSA-N
MW313.74 g/mol
LogP4.22
Rot. Bonds4

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

2-[5-(2-methylphenoxy)-1H-indol-3-yl]-2-oxoacetyl chloride (PubChem CID 21071441) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-[5-(2-methylphenoxy)-1H-indol-3-yl]-2-oxoacetyl chloride.

Molecular Properties

Compound Name2-[5-(2-methylphenoxy)-1H-indol-3-yl]-2-oxoacetyl chloride
PubChem CID21071441
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name2-[5-(2-methylphenoxy)-1H-indol-3-yl]-2-oxoacetyl chloride
SMILESCc1ccccc1Oc1ccc2[nH]cc(C(=O)C(=O)Cl)c2c1
InChIInChI=1S/C17H12ClNO3/c1-10-4-2-3-5-15(10)22-11-6-7-14-12(8-11)13(9-19-14)16(20)17(18)21/h2-9,19H,1H3
InChIKeyCRNSQNLLZJYIMH-UHFFFAOYSA-N
XLogP4.22
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methylphenoxy)-1H-indol-3-yl]-2-oxoacetyl chloride?
The IUPAC name of 2-[5-(2-methylphenoxy)-1H-indol-3-yl]-2-oxoacetyl chloride (CID 21071441) is 2-[5-(2-methylphenoxy)-1H-indol-3-yl]-2-oxoacetyl chloride.
What is the SMILES notation for 2-[5-(2-methylphenoxy)-1H-indol-3-yl]-2-oxoacetyl chloride?
The canonical SMILES for 2-[5-(2-methylphenoxy)-1H-indol-3-yl]-2-oxoacetyl chloride is Cc1ccccc1Oc1ccc2[nH]cc(C(=O)C(=O)Cl)c2c1.
What is the InChIKey of 2-[5-(2-methylphenoxy)-1H-indol-3-yl]-2-oxoacetyl chloride?
The InChIKey is CRNSQNLLZJYIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c1-10-4-2-3-5-15(10)22-11-6-7-14-12(8-11)13(9-19-14)16(20)17(18)21/h2-9,19H,1H3.
What are the key properties of 2-[5-(2-methylphenoxy)-1H-indol-3-yl]-2-oxoacetyl chloride?
2-[5-(2-methylphenoxy)-1H-indol-3-yl]-2-oxoacetyl chloride has a molecular weight of 313.74 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methylphenoxy)-1H-indol-3-yl]-2-oxoacetyl chloride is sourced from PubChem (CID 21071441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).