5-(1-bromopentyl)-3,3-dimethyl-1H-indol-2-one

C15H20BrNO — CID 80501207

IUPAC5-(1-bromopentyl)-3,3-dimethyl-1H-indol-2-one
SMILESCCCCC(Br)c1ccc2c(c1)C(C)(C)C(=O)N2
InChIInChI=1S/C15H20BrNO/c1-4-5-6-12(16)10-7-8-13-11(9-10)15(2,3)14(18)17-13/h7-9,12H,4-6H2,1-3H3,(H,17,18)
InChIKeyUAODPLCBXRCHNC-UHFFFAOYSA-N
MW310.24 g/mol
LogP4.54
Rot. Bonds4

About 5-(1-bromopentyl)-3,3-dimethyl-1H-indol-2-one

5-(1-bromopentyl)-3,3-dimethyl-1H-indol-2-one (PubChem CID 80501207) has the molecular formula C15H20BrNO and a molecular weight of 310.24 g/mol. Its IUPAC name is 5-(1-bromopentyl)-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-(1-bromopentyl)-3,3-dimethyl-1H-indol-2-one
PubChem CID80501207
Molecular FormulaC15H20BrNO
Molecular Weight310.24 g/mol
Exact Mass309.07
IUPAC Name5-(1-bromopentyl)-3,3-dimethyl-1H-indol-2-one
SMILESCCCCC(Br)c1ccc2c(c1)C(C)(C)C(=O)N2
InChIInChI=1S/C15H20BrNO/c1-4-5-6-12(16)10-7-8-13-11(9-10)15(2,3)14(18)17-13/h7-9,12H,4-6H2,1-3H3,(H,17,18)
InChIKeyUAODPLCBXRCHNC-UHFFFAOYSA-N
XLogP4.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(1-bromo-2-ethylhexyl)-3,3-dimethyl-1H-indol-2-one
CID 80500092
5-(1-bromo-2-cyclohexylethyl)-3,3-dimethyl-1H-indol-2-one
CID 80500189
5-(1-hydroxy-4-methylpentyl)-3,3-dimethyl-1H-indol-2-one
CID 80500129
5-[(1R)-1-aminoethyl]-3,3-dimethyl-1H-indol-2-one
CID 82758114
5-[1-(ethylamino)propyl]-3,3-dimethyl-1H-indol-2-one
CID 80500330
5-(1-bromodecyl)-1,3-dihydroindol-2-one
CID 65428909
5-(1-hydroxy-3-methylbutyl)-3,3-dimethyl-1H-indol-2-one
CID 79015226
5-(1-bromo-2-cyclopropylpropyl)-3,3-dimethyl-1H-indol-2-one
CID 83148974
5-[1-[[(2S)-1-[butyl(methyl)amino]propan-2-yl]amino]ethyl]-3,3-dimethyl-1H-indol-2-one
CID 167905703
5-[bromo-(5-methylfuran-2-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80500932
5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80500093
5-(1-chloro-2,2-dimethylpropyl)-3,3-dimethyl-1H-indol-2-one
CID 80501056

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromopentyl)-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-(1-bromopentyl)-3,3-dimethyl-1H-indol-2-one (CID 80501207) is 5-(1-bromopentyl)-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-(1-bromopentyl)-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-(1-bromopentyl)-3,3-dimethyl-1H-indol-2-one is CCCCC(Br)c1ccc2c(c1)C(C)(C)C(=O)N2.
What is the InChIKey of 5-(1-bromopentyl)-3,3-dimethyl-1H-indol-2-one?
The InChIKey is UAODPLCBXRCHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-4-5-6-12(16)10-7-8-13-11(9-10)15(2,3)14(18)17-13/h7-9,12H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 5-(1-bromopentyl)-3,3-dimethyl-1H-indol-2-one?
5-(1-bromopentyl)-3,3-dimethyl-1H-indol-2-one has a molecular weight of 310.24 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromopentyl)-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 80501207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).