2-bromo-1-(1-butanoyl-2,3-dihydroindol-5-yl)pentan-1-one

C17H22BrNO2 — CID 82258792

IUPAC2-bromo-1-(1-butanoyl-2,3-dihydroindol-5-yl)pentan-1-one
SMILESCCCC(=O)N1CCc2cc(C(=O)C(Br)CCC)ccc21
InChIInChI=1S/C17H22BrNO2/c1-3-5-14(18)17(21)13-7-8-15-12(11-13)9-10-19(15)16(20)6-4-2/h7-8,11,14H,3-6,9-10H2,1-2H3
InChIKeyUDUMZPLYMSAEPX-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.12
Rot. Bonds6

About 2-bromo-1-(1-butanoyl-2,3-dihydroindol-5-yl)pentan-1-one

2-bromo-1-(1-butanoyl-2,3-dihydroindol-5-yl)pentan-1-one (PubChem CID 82258792) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 2-bromo-1-(1-butanoyl-2,3-dihydroindol-5-yl)pentan-1-one.

Molecular Properties

Compound Name2-bromo-1-(1-butanoyl-2,3-dihydroindol-5-yl)pentan-1-one
PubChem CID82258792
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name2-bromo-1-(1-butanoyl-2,3-dihydroindol-5-yl)pentan-1-one
SMILESCCCC(=O)N1CCc2cc(C(=O)C(Br)CCC)ccc21
InChIInChI=1S/C17H22BrNO2/c1-3-5-14(18)17(21)13-7-8-15-12(11-13)9-10-19(15)16(20)6-4-2/h7-8,11,14H,3-6,9-10H2,1-2H3
InChIKeyUDUMZPLYMSAEPX-UHFFFAOYSA-N
XLogP4.12
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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-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-(2-chloropropanoyl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 82259061
1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82258729
4-amino-1-(1-butanoyl-2,3-dihydroindol-5-yl)butan-1-one
CID 82340972
1-pentanoyl-2,3-dihydroindole-5-carboxylic acid
CID 43217694
2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82258730
1-[5-(2-bromo-2-methylpropanoyl)-2,3-dihydroindol-1-yl]pentan-1-one
CID 82258935
2-bromo-3-methyl-1-[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82258869
1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-bromobutan-1-one
CID 82136334
1-(5-nitro-2,3-dihydroindol-1-yl)butan-1-one
CID 3584767
1-[5-(piperidine-2-carbonyl)-2,3-dihydroindol-1-yl]butan-1-one
CID 82340965

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(1-butanoyl-2,3-dihydroindol-5-yl)pentan-1-one?
The IUPAC name of 2-bromo-1-(1-butanoyl-2,3-dihydroindol-5-yl)pentan-1-one (CID 82258792) is 2-bromo-1-(1-butanoyl-2,3-dihydroindol-5-yl)pentan-1-one.
What is the SMILES notation for 2-bromo-1-(1-butanoyl-2,3-dihydroindol-5-yl)pentan-1-one?
The canonical SMILES for 2-bromo-1-(1-butanoyl-2,3-dihydroindol-5-yl)pentan-1-one is CCCC(=O)N1CCc2cc(C(=O)C(Br)CCC)ccc21.
What is the InChIKey of 2-bromo-1-(1-butanoyl-2,3-dihydroindol-5-yl)pentan-1-one?
The InChIKey is UDUMZPLYMSAEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-3-5-14(18)17(21)13-7-8-15-12(11-13)9-10-19(15)16(20)6-4-2/h7-8,11,14H,3-6,9-10H2,1-2H3.
What are the key properties of 2-bromo-1-(1-butanoyl-2,3-dihydroindol-5-yl)pentan-1-one?
2-bromo-1-(1-butanoyl-2,3-dihydroindol-5-yl)pentan-1-one has a molecular weight of 352.27 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(1-butanoyl-2,3-dihydroindol-5-yl)pentan-1-one is sourced from PubChem (CID 82258792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).