1-[5-(2-bromo-2-methylpropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-3-methylbutan-1-one

C18H24BrNO2 — CID 82258955

IUPAC1-[5-(2-bromo-2-methylpropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1c2ccc(C(=O)C(C)(C)Br)cc2CC1C
InChIInChI=1S/C18H24BrNO2/c1-11(2)8-16(21)20-12(3)9-14-10-13(6-7-15(14)20)17(22)18(4,5)19/h6-7,10-12H,8-9H2,1-5H3
InChIKeyKDWGKBDNCKJSQJ-UHFFFAOYSA-N
MW366.30 g/mol
LogP4.37
Rot. Bonds4

About 1-[5-(2-bromo-2-methylpropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-3-methylbutan-1-one

1-[5-(2-bromo-2-methylpropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-3-methylbutan-1-one (PubChem CID 82258955) has the molecular formula C18H24BrNO2 and a molecular weight of 366.30 g/mol. Its IUPAC name is 1-[5-(2-bromo-2-methylpropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[5-(2-bromo-2-methylpropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
PubChem CID82258955
Molecular FormulaC18H24BrNO2
Molecular Weight366.30 g/mol
Exact Mass365.10
IUPAC Name1-[5-(2-bromo-2-methylpropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1c2ccc(C(=O)C(C)(C)Br)cc2CC1C
InChIInChI=1S/C18H24BrNO2/c1-11(2)8-16(21)20-12(3)9-14-10-13(6-7-15(14)20)17(22)18(4,5)19/h6-7,10-12H,8-9H2,1-5H3
InChIKeyKDWGKBDNCKJSQJ-UHFFFAOYSA-N
XLogP4.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 54.37
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

2-bromo-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one
CID 82258673
3-methyl-1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]butan-1-one
CID 82260576
2-amino-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one
CID 82341096
2-chloro-1-[1-(2-methoxyacetyl)-2-methyl-2,3-dihydroindol-5-yl]propan-1-one
CID 82259058
2-bromo-1-[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]propan-1-one
CID 82258686
1-[5-(2-bromopropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82258678
1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82259581
2-bromo-2-methyl-1-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one
CID 82258965
1-[5-(2-aminopropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82341066
4-chloro-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82259137
4-amino-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82341110
2-chloro-1-[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]propan-1-one
CID 82259056

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromo-2-methylpropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[5-(2-bromo-2-methylpropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-3-methylbutan-1-one (CID 82258955) is 1-[5-(2-bromo-2-methylpropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[5-(2-bromo-2-methylpropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[5-(2-bromo-2-methylpropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1c2ccc(C(=O)C(C)(C)Br)cc2CC1C.
What is the InChIKey of 1-[5-(2-bromo-2-methylpropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-3-methylbutan-1-one?
The InChIKey is KDWGKBDNCKJSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO2/c1-11(2)8-16(21)20-12(3)9-14-10-13(6-7-15(14)20)17(22)18(4,5)19/h6-7,10-12H,8-9H2,1-5H3.
What are the key properties of 1-[5-(2-bromo-2-methylpropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-3-methylbutan-1-one?
1-[5-(2-bromo-2-methylpropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-3-methylbutan-1-one has a molecular weight of 366.30 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromo-2-methylpropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 82258955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).