2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propan-1-one;ethane

C17H22BrNO2 — CID 170705246

IUPAC2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propan-1-one;ethane
SMILESCC.CC(Br)C(=O)c1ccc2c(c1)CCN2C(=O)C1CC1
InChIInChI=1S/C15H16BrNO2.C2H6/c1-9(16)14(18)12-4-5-13-11(8-12)6-7-17(13)15(19)10-2-3-10;1-2/h4-5,8-10H,2-3,6-7H2,1H3;1-2H3
InChIKeyXUIMGHPKQVXOMP-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.98
Rot. Bonds3

About 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propan-1-one;ethane

2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propan-1-one;ethane (PubChem CID 170705246) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propan-1-one;ethane.

Molecular Properties

Compound Name2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propan-1-one;ethane
PubChem CID170705246
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propan-1-one;ethane
SMILESCC.CC(Br)C(=O)c1ccc2c(c1)CCN2C(=O)C1CC1
InChIInChI=1S/C15H16BrNO2.C2H6/c1-9(16)14(18)12-4-5-13-11(8-12)6-7-17(13)15(19)10-2-3-10;1-2/h4-5,8-10H,2-3,6-7H2,1H3;1-2H3
InChIKeyXUIMGHPKQVXOMP-UHFFFAOYSA-N
XLogP3.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82258730
2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]ethanone
CID 82258607
2-bromo-1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-3-methylbutan-1-one
CID 82258873
2-chloro-1-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82259087
1-(cyclopropanecarbonyl)-N-(3,5-dimethylphenyl)-2,3-dihydroindole-5-carboxamide
CID 53080907
2-bromo-1-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylpropan-1-one
CID 82258968
methyl 1-(cyclohexanecarbonyl)-2,3-dihydroindole-5-carboxylate
CID 86917335
N-cyclopentyl-1-(cyclopropanecarbonyl)-2,3-dihydroindole-5-carboxamide
CID 53080886
2-bromo-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82258865
2-bromo-1-[1-(2-methoxyacetyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one
CID 82258697
1-[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone
CID 110737681
2-bromo-3-methyl-1-[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82258869

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propan-1-one;ethane?
The IUPAC name of 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propan-1-one;ethane (CID 170705246) is 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propan-1-one;ethane.
What is the SMILES notation for 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propan-1-one;ethane?
The canonical SMILES for 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propan-1-one;ethane is CC.CC(Br)C(=O)c1ccc2c(c1)CCN2C(=O)C1CC1.
What is the InChIKey of 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propan-1-one;ethane?
The InChIKey is XUIMGHPKQVXOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO2.C2H6/c1-9(16)14(18)12-4-5-13-11(8-12)6-7-17(13)15(19)10-2-3-10;1-2/h4-5,8-10H,2-3,6-7H2,1H3;1-2H3.
What are the key properties of 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propan-1-one;ethane?
2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propan-1-one;ethane has a molecular weight of 352.27 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]propan-1-one;ethane is sourced from PubChem (CID 170705246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).