2-chloro-1-[1-(2-methoxyacetyl)-2,3-dihydroindol-5-yl]butan-1-one

C15H18ClNO3 — CID 82259088

IUPAC2-chloro-1-[1-(2-methoxyacetyl)-2,3-dihydroindol-5-yl]butan-1-one
SMILESCCC(Cl)C(=O)c1ccc2c(c1)CCN2C(=O)COC
InChIInChI=1S/C15H18ClNO3/c1-3-12(16)15(19)11-4-5-13-10(8-11)6-7-17(13)14(18)9-20-2/h4-5,8,12H,3,6-7,9H2,1-2H3
InChIKeyONWLSOVMLMZYBI-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.42
Rot. Bonds5

About 2-chloro-1-[1-(2-methoxyacetyl)-2,3-dihydroindol-5-yl]butan-1-one

2-chloro-1-[1-(2-methoxyacetyl)-2,3-dihydroindol-5-yl]butan-1-one (PubChem CID 82259088) has the molecular formula C15H18ClNO3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 2-chloro-1-[1-(2-methoxyacetyl)-2,3-dihydroindol-5-yl]butan-1-one.

Molecular Properties

Compound Name2-chloro-1-[1-(2-methoxyacetyl)-2,3-dihydroindol-5-yl]butan-1-one
PubChem CID82259088
Molecular FormulaC15H18ClNO3
Molecular Weight295.77 g/mol
Exact Mass295.10
IUPAC Name2-chloro-1-[1-(2-methoxyacetyl)-2,3-dihydroindol-5-yl]butan-1-one
SMILESCCC(Cl)C(=O)c1ccc2c(c1)CCN2C(=O)COC
InChIInChI=1S/C15H18ClNO3/c1-3-12(16)15(19)11-4-5-13-10(8-11)6-7-17(13)14(18)9-20-2/h4-5,8,12H,3,6-7,9H2,1-2H3
InChIKeyONWLSOVMLMZYBI-UHFFFAOYSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82259087
2-bromo-1-[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one
CID 82258697
1-(2-methoxyacetyl)-2,3-dihydroindole-5-sulfonamide
CID 60698789
1-(5-acetyl-2,3-dihydroindol-1-yl)-2-(2-methoxyphenoxy)ethanone
CID 110737370
2-bromo-3-methyl-1-(1-pentanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82258864
1-pentanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43217694
1-[6-(2-chloropropanoyl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 82259061
2-bromo-1-(1-butanoyl-2,3-dihydroindol-5-yl)pentan-1-one
CID 82258792
1-butanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43142326
1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82258729
(2S)-2-chloro-1-[5-(hydroxymethyl)-2,3-dihydroindol-1-yl]butan-1-one
CID 129496134
1-(2-methylbutylcarbamoyl)-2,3-dihydroindole-5-carboxylic acid
CID 62691645

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-(2-methoxyacetyl)-2,3-dihydroindol-5-yl]butan-1-one?
The IUPAC name of 2-chloro-1-[1-(2-methoxyacetyl)-2,3-dihydroindol-5-yl]butan-1-one (CID 82259088) is 2-chloro-1-[1-(2-methoxyacetyl)-2,3-dihydroindol-5-yl]butan-1-one.
What is the SMILES notation for 2-chloro-1-[1-(2-methoxyacetyl)-2,3-dihydroindol-5-yl]butan-1-one?
The canonical SMILES for 2-chloro-1-[1-(2-methoxyacetyl)-2,3-dihydroindol-5-yl]butan-1-one is CCC(Cl)C(=O)c1ccc2c(c1)CCN2C(=O)COC.
What is the InChIKey of 2-chloro-1-[1-(2-methoxyacetyl)-2,3-dihydroindol-5-yl]butan-1-one?
The InChIKey is ONWLSOVMLMZYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3/c1-3-12(16)15(19)11-4-5-13-10(8-11)6-7-17(13)14(18)9-20-2/h4-5,8,12H,3,6-7,9H2,1-2H3.
What are the key properties of 2-chloro-1-[1-(2-methoxyacetyl)-2,3-dihydroindol-5-yl]butan-1-one?
2-chloro-1-[1-(2-methoxyacetyl)-2,3-dihydroindol-5-yl]butan-1-one has a molecular weight of 295.77 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[1-(2-methoxyacetyl)-2,3-dihydroindol-5-yl]butan-1-one is sourced from PubChem (CID 82259088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).