2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride

C19H16ClNO3 — CID 57137228

IUPAC2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride
SMILESCOc1ccc2[nH]c(C)c(C(C(=O)Cl)C(=O)c3ccccc3)c2c1
InChIInChI=1S/C19H16ClNO3/c1-11-16(14-10-13(24-2)8-9-15(14)21-11)17(19(20)23)18(22)12-6-4-3-5-7-12/h3-10,17,21H,1-2H3
InChIKeyGACSQOSQUPFTEZ-UHFFFAOYSA-N
MW341.79 g/mol
LogP4.22
Rot. Bonds5

About 2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride

2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride (PubChem CID 57137228) has the molecular formula C19H16ClNO3 and a molecular weight of 341.79 g/mol. Its IUPAC name is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride.

Molecular Properties

Compound Name2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride
PubChem CID57137228
Molecular FormulaC19H16ClNO3
Molecular Weight341.79 g/mol
Exact Mass341.08
IUPAC Name2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride
SMILESCOc1ccc2[nH]c(C)c(C(C(=O)Cl)C(=O)c3ccccc3)c2c1
InChIInChI=1S/C19H16ClNO3/c1-11-16(14-10-13(24-2)8-9-15(14)21-11)17(19(20)23)18(22)12-6-4-3-5-7-12/h3-10,17,21H,1-2H3
InChIKeyGACSQOSQUPFTEZ-UHFFFAOYSA-N
XLogP4.22
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.79
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-oxoacetyl chloride
CID 11218944
diethyl 2-[(1S)-1-(5-methoxy-3-methyl-1H-indol-2-yl)-2-oxo-2-phenylethyl]propanedioate
CID 135033110
1-(4-chlorophenyl)-2-(5-methoxy-2-methyl-1H-indol-3-yl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanone
CID 70409714
1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 604823
1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-methylpropan-1-amine
CID 82279305
2-hydroxy-2-methoxy-1-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
CID 123676378
5-methoxy-2-methyl-3-phenyl-1H-indole
CID 11564934
methyl 5-methoxy-2-methyl-1H-indole-3-carboxylate
CID 76852322
5-methoxy-2-methyl-1H-indole-3-carboxylate
CID 6919949
2-bromo-1-(5-methoxy-2-methyl-1H-indol-3-yl)-2-methylpropan-1-one
CID 69315136
3-(4-chlorophenyl)-1-(3-methoxyphenyl)-3-(2-methyl-1H-indol-3-yl)propan-1-one
CID 11611112
dimethyl 2-(2-methyl-1H-indol-3-yl)propanedioate
CID 10967266

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride?
The IUPAC name of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride (CID 57137228) is 2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride.
What is the SMILES notation for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride?
The canonical SMILES for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride is COc1ccc2[nH]c(C)c(C(C(=O)Cl)C(=O)c3ccccc3)c2c1.
What is the InChIKey of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride?
The InChIKey is GACSQOSQUPFTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3/c1-11-16(14-10-13(24-2)8-9-15(14)21-11)17(19(20)23)18(22)12-6-4-3-5-7-12/h3-10,17,21H,1-2H3.
What are the key properties of 2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride?
2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride has a molecular weight of 341.79 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-methyl-1H-indol-3-yl)-3-oxo-3-phenylpropanoyl chloride is sourced from PubChem (CID 57137228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).