1-[5-(2-bromobutyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one

C16H22BrNO — CID 82259297

IUPAC1-[5-(2-bromobutyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
SMILESCCC(Br)Cc1ccc2c(c1)CCN2C(=O)C(C)C
InChIInChI=1S/C16H22BrNO/c1-4-14(17)10-12-5-6-15-13(9-12)7-8-18(15)16(19)11(2)3/h5-6,9,11,14H,4,7-8,10H2,1-3H3
InChIKeyGKPZPJFPDLXCHP-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.95
Rot. Bonds4

About 1-[5-(2-bromobutyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one

1-[5-(2-bromobutyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one (PubChem CID 82259297) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-[5-(2-bromobutyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[5-(2-bromobutyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
PubChem CID82259297
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name1-[5-(2-bromobutyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
SMILESCCC(Br)Cc1ccc2c(c1)CCN2C(=O)C(C)C
InChIInChI=1S/C16H22BrNO/c1-4-14(17)10-12-5-6-15-13(9-12)7-8-18(15)16(19)11(2)3/h5-6,9,11,14H,4,7-8,10H2,1-3H3
InChIKeyGKPZPJFPDLXCHP-UHFFFAOYSA-N
XLogP3.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(2-aminobutyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82259757
(2S)-2-chloro-1-[5-(hydroxymethyl)-2,3-dihydroindol-1-yl]butan-1-one
CID 129496134
2-methyl-1-(5-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 110713868
1-[6-(2-bromo-4-methylpentyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 82259523
[6-(2-bromobutyl)-3,4-dihydro-2H-quinolin-1-yl]-(oxolan-2-yl)methanone
CID 82259331
2-bromo-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82258865
1-[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82260508
4-bromo-N-[[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide
CID 53092662
1-[5-(2-chloroacetyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 28803845
1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82258729
4-(1-acetyl-2,3-dihydroindol-5-yl)-3-(methylamino)butanoic acid
CID 82350735
1-[5-(2-aminopentyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
CID 82259881

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromobutyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[5-(2-bromobutyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one (CID 82259297) is 1-[5-(2-bromobutyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[5-(2-bromobutyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[5-(2-bromobutyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one is CCC(Br)Cc1ccc2c(c1)CCN2C(=O)C(C)C.
What is the InChIKey of 1-[5-(2-bromobutyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one?
The InChIKey is GKPZPJFPDLXCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-4-14(17)10-12-5-6-15-13(9-12)7-8-18(15)16(19)11(2)3/h5-6,9,11,14H,4,7-8,10H2,1-3H3.
What are the key properties of 1-[5-(2-bromobutyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one?
1-[5-(2-bromobutyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one has a molecular weight of 324.26 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromobutyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 82259297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).