2-bromo-3-methyl-1-[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]butan-1-one

C18H24BrNO2 — CID 82258869

IUPAC2-bromo-3-methyl-1-[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCc2cc(C(=O)C(Br)C(C)C)ccc21
InChIInChI=1S/C18H24BrNO2/c1-11(2)9-16(21)20-8-7-13-10-14(5-6-15(13)20)18(22)17(19)12(3)4/h5-6,10-12,17H,7-9H2,1-4H3
InChIKeyHKCIANWBHGHBTG-UHFFFAOYSA-N
MW366.30 g/mol
LogP4.22
Rot. Bonds5

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

2-bromo-3-methyl-1-[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]butan-1-one (PubChem CID 82258869) has the molecular formula C18H24BrNO2 and a molecular weight of 366.30 g/mol. Its IUPAC name is 2-bromo-3-methyl-1-[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]butan-1-one.

Molecular Properties

Compound Name2-bromo-3-methyl-1-[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]butan-1-one
PubChem CID82258869
Molecular FormulaC18H24BrNO2
Molecular Weight366.30 g/mol
Exact Mass365.10
IUPAC Name2-bromo-3-methyl-1-[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]butan-1-one
SMILESCC(C)CC(=O)N1CCc2cc(C(=O)C(Br)C(C)C)ccc21
InChIInChI=1S/C18H24BrNO2/c1-11(2)9-16(21)20-8-7-13-10-14(5-6-15(13)20)18(22)17(19)12(3)4/h5-6,10-12,17H,7-9H2,1-4H3
InChIKeyHKCIANWBHGHBTG-UHFFFAOYSA-N
XLogP4.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 54.22
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-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82258865
2-bromo-3-methyl-1-(1-pentanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82258864
1-[5-(2-bromoacetyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
CID 82258608
1-[5-(4-aminobutanoyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
CID 82340988
2-bromo-1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-3-methylbutan-1-one
CID 82258873
1-[6-(2-aminoacetyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one
CID 82341227
2-bromo-1-(1-butanoyl-2,3-dihydroindol-5-yl)pentan-1-one
CID 82258792
2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propan-1-one;ethane
CID 170705246
1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82258729
1-[5-(4-amino-1-hydroxybutyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
CID 82340987
2-bromo-1-[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one
CID 82258697
1-[5-(2-aminopentyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
CID 82259881

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-1-[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]butan-1-one?
The IUPAC name of 2-bromo-3-methyl-1-[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]butan-1-one (CID 82258869) is 2-bromo-3-methyl-1-[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]butan-1-one.
What is the SMILES notation for 2-bromo-3-methyl-1-[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]butan-1-one?
The canonical SMILES for 2-bromo-3-methyl-1-[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]butan-1-one is CC(C)CC(=O)N1CCc2cc(C(=O)C(Br)C(C)C)ccc21.
What is the InChIKey of 2-bromo-3-methyl-1-[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]butan-1-one?
The InChIKey is HKCIANWBHGHBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO2/c1-11(2)9-16(21)20-8-7-13-10-14(5-6-15(13)20)18(22)17(19)12(3)4/h5-6,10-12,17H,7-9H2,1-4H3.
What are the key properties of 2-bromo-3-methyl-1-[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]butan-1-one?
2-bromo-3-methyl-1-[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]butan-1-one has a molecular weight of 366.30 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-1-[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]butan-1-one is sourced from PubChem (CID 82258869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).