1-[5-(2-bromopentyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one

C18H26BrNO — CID 82259375

IUPAC1-[5-(2-bromopentyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one
SMILESCCCC(=O)N1c2ccc(CC(Br)CCC)cc2CC1C
InChIInChI=1S/C18H26BrNO/c1-4-6-16(19)12-14-8-9-17-15(11-14)10-13(3)20(17)18(21)7-5-2/h8-9,11,13,16H,4-7,10,12H2,1-3H3
InChIKeyPJINVHKVPKHCDH-UHFFFAOYSA-N
MW352.32 g/mol
LogP4.87
Rot. Bonds6

About 1-[5-(2-bromopentyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one

1-[5-(2-bromopentyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one (PubChem CID 82259375) has the molecular formula C18H26BrNO and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-[5-(2-bromopentyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-(2-bromopentyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one
PubChem CID82259375
Molecular FormulaC18H26BrNO
Molecular Weight352.32 g/mol
Exact Mass351.12
IUPAC Name1-[5-(2-bromopentyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one
SMILESCCCC(=O)N1c2ccc(CC(Br)CCC)cc2CC1C
InChIInChI=1S/C18H26BrNO/c1-4-6-16(19)12-14-8-9-17-15(11-14)10-13(3)20(17)18(21)7-5-2/h8-9,11,13,16H,4-7,10,12H2,1-3H3
InChIKeyPJINVHKVPKHCDH-UHFFFAOYSA-N
XLogP4.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 54.87
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-[2-methyl-5-(2-piperazin-1-ylpropyl)-2,3-dihydroindol-1-yl]butan-1-one
CID 82260617
1-[5-(2-amino-1-hydroxypropyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one
CID 82341084
[5-(2-bromobutyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclohexylmethanone
CID 82259316
1-[5-(2-amino-3-methylbutyl)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 82259999
1-[2-(1-butanoyl-2-methyl-2,3-dihydroindol-5-yl)ethyl]piperidine-3-carboxylic acid
CID 82260393
1-[5-(2-aminopropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methoxyethanone
CID 82259710
1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82259583
1-(5-amino-2-methyl-2,3-dihydroindol-1-yl)octan-1-one
CID 43550092
1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82259581
2-bromo-1-(2-methyl-1-propanoyl-2,3-dihydroindol-5-yl)propan-1-one
CID 82258673
1-[2-methyl-5-(2-piperazin-1-ylethyl)-2,3-dihydroindol-1-yl]pentan-1-one
CID 82260573
1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2,2-dimethylpropan-1-one
CID 82259582

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-bromopentyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one?
The IUPAC name of 1-[5-(2-bromopentyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one (CID 82259375) is 1-[5-(2-bromopentyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one.
What is the SMILES notation for 1-[5-(2-bromopentyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one?
The canonical SMILES for 1-[5-(2-bromopentyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one is CCCC(=O)N1c2ccc(CC(Br)CCC)cc2CC1C.
What is the InChIKey of 1-[5-(2-bromopentyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one?
The InChIKey is PJINVHKVPKHCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO/c1-4-6-16(19)12-14-8-9-17-15(11-14)10-13(3)20(17)18(21)7-5-2/h8-9,11,13,16H,4-7,10,12H2,1-3H3.
What are the key properties of 1-[5-(2-bromopentyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one?
1-[5-(2-bromopentyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one has a molecular weight of 352.32 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-bromopentyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one is sourced from PubChem (CID 82259375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).