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

C17H22BrNO2 — CID 82258935

IUPAC1-[5-(2-bromo-2-methylpropanoyl)-2,3-dihydroindol-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCc2cc(C(=O)C(C)(C)Br)ccc21
InChIInChI=1S/C17H22BrNO2/c1-4-5-6-15(20)19-10-9-12-11-13(7-8-14(12)19)16(21)17(2,3)18/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyWICBBNBBVNEANB-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.12
Rot. Bonds5

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

1-[5-(2-bromo-2-methylpropanoyl)-2,3-dihydroindol-1-yl]pentan-1-one (PubChem CID 82258935) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 1-[5-(2-bromo-2-methylpropanoyl)-2,3-dihydroindol-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[5-(2-bromo-2-methylpropanoyl)-2,3-dihydroindol-1-yl]pentan-1-one
PubChem CID82258935
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name1-[5-(2-bromo-2-methylpropanoyl)-2,3-dihydroindol-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCc2cc(C(=O)C(C)(C)Br)ccc21
InChIInChI=1S/C17H22BrNO2/c1-4-5-6-15(20)19-10-9-12-11-13(7-8-14(12)19)16(21)17(2,3)18/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyWICBBNBBVNEANB-UHFFFAOYSA-N
XLogP4.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.12
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

1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one
CID 82258964
1-pentanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43217694
1-[5-(2-bromo-2-methylpropyl)-2,3-dihydroindol-1-yl]pentan-1-one
CID 82259566
1-butanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43142326
2-bromo-3-methyl-1-(1-pentanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82258864
1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pentan-1-one
CID 78776221
4-amino-1-(1-butanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82340972
1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one
CID 82258967
2-bromo-1-(1-butanoyl-2,3-dihydroindol-5-yl)pentan-1-one
CID 82258792
2-bromo-2-methyl-1-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one
CID 82258965
1-hexanoyl-2,3-dihydroindole-5-sulfonamide
CID 60723591
2-bromo-1-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylpropan-1-one
CID 82258968

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromo-2-methylpropanoyl)-2,3-dihydroindol-1-yl]pentan-1-one?
The IUPAC name of 1-[5-(2-bromo-2-methylpropanoyl)-2,3-dihydroindol-1-yl]pentan-1-one (CID 82258935) is 1-[5-(2-bromo-2-methylpropanoyl)-2,3-dihydroindol-1-yl]pentan-1-one.
What is the SMILES notation for 1-[5-(2-bromo-2-methylpropanoyl)-2,3-dihydroindol-1-yl]pentan-1-one?
The canonical SMILES for 1-[5-(2-bromo-2-methylpropanoyl)-2,3-dihydroindol-1-yl]pentan-1-one is CCCCC(=O)N1CCc2cc(C(=O)C(C)(C)Br)ccc21.
What is the InChIKey of 1-[5-(2-bromo-2-methylpropanoyl)-2,3-dihydroindol-1-yl]pentan-1-one?
The InChIKey is WICBBNBBVNEANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-4-5-6-15(20)19-10-9-12-11-13(7-8-14(12)19)16(21)17(2,3)18/h7-8,11H,4-6,9-10H2,1-3H3.
What are the key properties of 1-[5-(2-bromo-2-methylpropanoyl)-2,3-dihydroindol-1-yl]pentan-1-one?
1-[5-(2-bromo-2-methylpropanoyl)-2,3-dihydroindol-1-yl]pentan-1-one has a molecular weight of 352.27 g/mol, XLogP of 4.12, 5 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)-2,3-dihydroindol-1-yl]pentan-1-one is sourced from PubChem (CID 82258935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).