1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one

C17H24BrNO — CID 82259581

IUPAC1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1c2ccc(CC(C)(C)Br)cc2CC1C
InChIInChI=1S/C17H24BrNO/c1-11(2)16(20)19-12(3)8-14-9-13(6-7-15(14)19)10-17(4,5)18/h6-7,9,11-12H,8,10H2,1-5H3
InChIKeyLWKIDHXUBJLOQZ-UHFFFAOYSA-N
MW338.29 g/mol
LogP4.34
Rot. Bonds3

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

1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one (PubChem CID 82259581) has the molecular formula C17H24BrNO and a molecular weight of 338.29 g/mol. Its IUPAC name is 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
PubChem CID82259581
Molecular FormulaC17H24BrNO
Molecular Weight338.29 g/mol
Exact Mass337.10
IUPAC Name1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1c2ccc(CC(C)(C)Br)cc2CC1C
InChIInChI=1S/C17H24BrNO/c1-11(2)16(20)19-12(3)8-14-9-13(6-7-15(14)19)10-17(4,5)18/h6-7,9,11-12H,8,10H2,1-5H3
InChIKeyLWKIDHXUBJLOQZ-UHFFFAOYSA-N
XLogP4.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 54.34
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-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82259583
1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2-dimethylpropan-1-one
CID 82259582
1-[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82259189
1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82260520
5-[2-methyl-1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]pentanoic acid
CID 82260173
2-methyl-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one;sulfane
CID 160861486
2,2-dimethyl-3-(2-methyl-1-propan-2-yl-2,3-dihydroindol-5-yl)propanoic acid
CID 117203319
1-[5-(2-bromopentyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one
CID 82259375
1-[5-(2-bromo-2-methylpropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
CID 82258955
1-[5-(2-amino-3-methylbutyl)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 82259999
1-[5-(2-bromopropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82258678
[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 82259192

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one (CID 82259581) is 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1c2ccc(CC(C)(C)Br)cc2CC1C.
What is the InChIKey of 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one?
The InChIKey is LWKIDHXUBJLOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO/c1-11(2)16(20)19-12(3)8-14-9-13(6-7-15(14)19)10-17(4,5)18/h6-7,9,11-12H,8,10H2,1-5H3.
What are the key properties of 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one?
1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one has a molecular weight of 338.29 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 82259581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).