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

C18H26BrNO — CID 82259582

IUPAC1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC1Cc2cc(CC(C)(C)Br)ccc2N1C(=O)C(C)(C)C
InChIInChI=1S/C18H26BrNO/c1-12-9-14-10-13(11-18(5,6)19)7-8-15(14)20(12)16(21)17(2,3)4/h7-8,10,12H,9,11H2,1-6H3
InChIKeyMWQYTADUTPYZNG-UHFFFAOYSA-N
MW352.32 g/mol
LogP4.73
Rot. Bonds2

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

1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 82259582) has the molecular formula C18H26BrNO and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2-dimethylpropan-1-one
PubChem CID82259582
Molecular FormulaC18H26BrNO
Molecular Weight352.32 g/mol
Exact Mass351.12
IUPAC Name1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2-dimethylpropan-1-one
SMILESCC1Cc2cc(CC(C)(C)Br)ccc2N1C(=O)C(C)(C)C
InChIInChI=1S/C18H26BrNO/c1-12-9-14-10-13(11-18(5,6)19)7-8-15(14)20(12)16(21)17(2,3)4/h7-8,10,12H,9,11H2,1-6H3
InChIKeyMWQYTADUTPYZNG-UHFFFAOYSA-N
XLogP4.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 54.73
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-methylpropan-1-one
CID 82259581
1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82259583
1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2,2-trifluoroethanone
CID 82260529
1-[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82259189
2,2-dimethyl-3-(2-methyl-1-propan-2-yl-2,3-dihydroindol-5-yl)propanoic acid
CID 117203319
[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 82259192
1-[5-(2-bromopentyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one
CID 82259375
1-[5-(2-chloroethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82260520
5-amino-2-methyl-2,3-dihydroindole-1-carboxamide
CID 43551503
1-[5-(2-bromo-2-methylpropanoyl)-2-methyl-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
CID 82258955
2-bromo-1-[2-methyl-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-5-yl]propan-1-one
CID 82258686
methyl 4-(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)butanoate
CID 82350336

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2-dimethylpropan-1-one (CID 82259582) is 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2-dimethylpropan-1-one is CC1Cc2cc(CC(C)(C)Br)ccc2N1C(=O)C(C)(C)C.
What is the InChIKey of 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is MWQYTADUTPYZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO/c1-12-9-14-10-13(11-18(5,6)19)7-8-15(14)20(12)16(21)17(2,3)4/h7-8,10,12H,9,11H2,1-6H3.
What are the key properties of 1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2-dimethylpropan-1-one?
1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 352.32 g/mol, XLogP of 4.73, 2 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]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 82259582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).