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

C16H20BrNO — CID 83148974

IUPAC5-(1-bromo-2-cyclopropylpropyl)-3,3-dimethyl-1H-indol-2-one
SMILESCC(C1CC1)C(Br)c1ccc2c(c1)C(C)(C)C(=O)N2
InChIInChI=1S/C16H20BrNO/c1-9(10-4-5-10)14(17)11-6-7-13-12(8-11)16(2,3)15(19)18-13/h6-10,14H,4-5H2,1-3H3,(H,18,19)
InChIKeyLVGAEHVMDKYVGU-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.40
Rot. Bonds3

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

5-(1-bromo-2-cyclopropylpropyl)-3,3-dimethyl-1H-indol-2-one (PubChem CID 83148974) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is 5-(1-bromo-2-cyclopropylpropyl)-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name5-(1-bromo-2-cyclopropylpropyl)-3,3-dimethyl-1H-indol-2-one
PubChem CID83148974
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name5-(1-bromo-2-cyclopropylpropyl)-3,3-dimethyl-1H-indol-2-one
SMILESCC(C1CC1)C(Br)c1ccc2c(c1)C(C)(C)C(=O)N2
InChIInChI=1S/C16H20BrNO/c1-9(10-4-5-10)14(17)11-6-7-13-12(8-11)16(2,3)15(19)18-13/h6-10,14H,4-5H2,1-3H3,(H,18,19)
InChIKeyLVGAEHVMDKYVGU-UHFFFAOYSA-N
XLogP4.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.40
H-Bond Donors ≤ 51
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 5-(1-bromo-2-cyclopropylpropyl)-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 5-(1-bromo-2-cyclopropylpropyl)-3,3-dimethyl-1H-indol-2-one (CID 83148974) is 5-(1-bromo-2-cyclopropylpropyl)-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 5-(1-bromo-2-cyclopropylpropyl)-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 5-(1-bromo-2-cyclopropylpropyl)-3,3-dimethyl-1H-indol-2-one is CC(C1CC1)C(Br)c1ccc2c(c1)C(C)(C)C(=O)N2.
What is the InChIKey of 5-(1-bromo-2-cyclopropylpropyl)-3,3-dimethyl-1H-indol-2-one?
The InChIKey is LVGAEHVMDKYVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c1-9(10-4-5-10)14(17)11-6-7-13-12(8-11)16(2,3)15(19)18-13/h6-10,14H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 5-(1-bromo-2-cyclopropylpropyl)-3,3-dimethyl-1H-indol-2-one?
5-(1-bromo-2-cyclopropylpropyl)-3,3-dimethyl-1H-indol-2-one has a molecular weight of 322.25 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-2-cyclopropylpropyl)-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 83148974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).