1-(5-bromo-3-methylpentyl)-3,3-dimethylindol-2-one

C16H22BrNO — CID 80500132

IUPAC1-(5-bromo-3-methylpentyl)-3,3-dimethylindol-2-one
SMILESCC(CCBr)CCN1C(=O)C(C)(C)c2ccccc21
InChIInChI=1S/C16H22BrNO/c1-12(8-10-17)9-11-18-14-7-5-4-6-13(14)16(2,3)15(18)19/h4-7,12H,8-11H2,1-3H3
InChIKeyGOIHMSUPFDIQRQ-UHFFFAOYSA-N
MW324.26 g/mol
LogP4.12
Rot. Bonds5

About 1-(5-bromo-3-methylpentyl)-3,3-dimethylindol-2-one

1-(5-bromo-3-methylpentyl)-3,3-dimethylindol-2-one (PubChem CID 80500132) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-(5-bromo-3-methylpentyl)-3,3-dimethylindol-2-one.

Molecular Properties

Compound Name1-(5-bromo-3-methylpentyl)-3,3-dimethylindol-2-one
PubChem CID80500132
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name1-(5-bromo-3-methylpentyl)-3,3-dimethylindol-2-one
SMILESCC(CCBr)CCN1C(=O)C(C)(C)c2ccccc21
InChIInChI=1S/C16H22BrNO/c1-12(8-10-17)9-11-18-14-7-5-4-6-13(14)16(2,3)15(18)19/h4-7,12H,8-11H2,1-3H3
InChIKeyGOIHMSUPFDIQRQ-UHFFFAOYSA-N
XLogP4.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methylpentyl)-3,3-dimethylindol-2-one?
The IUPAC name of 1-(5-bromo-3-methylpentyl)-3,3-dimethylindol-2-one (CID 80500132) is 1-(5-bromo-3-methylpentyl)-3,3-dimethylindol-2-one.
What is the SMILES notation for 1-(5-bromo-3-methylpentyl)-3,3-dimethylindol-2-one?
The canonical SMILES for 1-(5-bromo-3-methylpentyl)-3,3-dimethylindol-2-one is CC(CCBr)CCN1C(=O)C(C)(C)c2ccccc21.
What is the InChIKey of 1-(5-bromo-3-methylpentyl)-3,3-dimethylindol-2-one?
The InChIKey is GOIHMSUPFDIQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-12(8-10-17)9-11-18-14-7-5-4-6-13(14)16(2,3)15(18)19/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 1-(5-bromo-3-methylpentyl)-3,3-dimethylindol-2-one?
1-(5-bromo-3-methylpentyl)-3,3-dimethylindol-2-one has a molecular weight of 324.26 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methylpentyl)-3,3-dimethylindol-2-one is sourced from PubChem (CID 80500132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).