4-chloro-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one

C16H20ClNO2 — CID 82259137

IUPAC4-chloro-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one
SMILESCCC(=O)N1c2ccc(C(=O)CCCCl)cc2CC1C
InChIInChI=1S/C16H20ClNO2/c1-3-16(20)18-11(2)9-13-10-12(6-7-14(13)18)15(19)5-4-8-17/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeyIDKNDUIFNMJAPJ-UHFFFAOYSA-N
MW293.79 g/mol
LogP3.58
Rot. Bonds5

About 4-chloro-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one

4-chloro-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one (PubChem CID 82259137) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is 4-chloro-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one.

Molecular Properties

Compound Name4-chloro-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one
PubChem CID82259137
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name4-chloro-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one
SMILESCCC(=O)N1c2ccc(C(=O)CCCCl)cc2CC1C
InChIInChI=1S/C16H20ClNO2/c1-3-16(20)18-11(2)9-13-10-12(6-7-14(13)18)15(19)5-4-8-17/h6-7,10-11H,3-5,8-9H2,1-2H3
InChIKeyIDKNDUIFNMJAPJ-UHFFFAOYSA-N
XLogP3.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82341110
2-amino-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one
CID 82341096
2-bromo-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one
CID 82258673
1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one
CID 43550092
methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)-4-oxobutanoate
CID 82347199
4-chloro-1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)butan-1-one
CID 86161762
1-[5-(2-amino-3-methylbutyl)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 82259999
2-chloro-1-[1-(2-methoxyacetyl)-2-methyl-2,3-dihydroindol-5-yl]propan-1-one
CID 82259058
1-[5-(2-bromo-2-methylpropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
CID 82258955
1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-4-chlorobutan-1-one
CID 82259134
2-chloro-1-[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]propan-1-one
CID 82259056
5-amino-2-methyl-2,3-dihydroindole-1-carboxamide
CID 43551503

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one?
The IUPAC name of 4-chloro-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one (CID 82259137) is 4-chloro-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one.
What is the SMILES notation for 4-chloro-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one?
The canonical SMILES for 4-chloro-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one is CCC(=O)N1c2ccc(C(=O)CCCCl)cc2CC1C.
What is the InChIKey of 4-chloro-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one?
The InChIKey is IDKNDUIFNMJAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-3-16(20)18-11(2)9-13-10-12(6-7-14(13)18)15(19)5-4-8-17/h6-7,10-11H,3-5,8-9H2,1-2H3.
What are the key properties of 4-chloro-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one?
4-chloro-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one has a molecular weight of 293.79 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one is sourced from PubChem (CID 82259137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).