2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]ethanone

C14H14BrNO2 — CID 82258607

IUPAC2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]ethanone
SMILESO=C(CBr)c1ccc2c(c1)CCN2C(=O)C1CC1
InChIInChI=1S/C14H14BrNO2/c15-8-13(17)11-3-4-12-10(7-11)5-6-16(12)14(18)9-1-2-9/h3-4,7,9H,1-2,5-6,8H2
InChIKeyHVUBPWXXQQLEQI-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.56
Rot. Bonds3

About 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]ethanone

2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]ethanone (PubChem CID 82258607) has the molecular formula C14H14BrNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]ethanone
PubChem CID82258607
Molecular FormulaC14H14BrNO2
Molecular Weight308.18 g/mol
Exact Mass307.02
IUPAC Name2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]ethanone
SMILESO=C(CBr)c1ccc2c(c1)CCN2C(=O)C1CC1
InChIInChI=1S/C14H14BrNO2/c15-8-13(17)11-3-4-12-10(7-11)5-6-16(12)14(18)9-1-2-9/h3-4,7,9H,1-2,5-6,8H2
InChIKeyHVUBPWXXQQLEQI-UHFFFAOYSA-N
XLogP2.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.56
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]propan-1-one;ethane
CID 170705246
2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82258730
1-[5-(2-bromoacetyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
CID 82258608
N-cyclopentyl-1-(cyclopropanecarbonyl)-2,3-dihydroindole-5-carboxamide
CID 53080886
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
1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-4-chlorobutan-1-one
CID 82259134
[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 82260509
methyl 1-(cyclohexanecarbonyl)-2,3-dihydroindole-5-carboxylate
CID 86917335
[6-(2-bromoethyl)-3,4-dihydro-2H-quinolin-1-yl]-cyclopropylmethanone
CID 82259205
2-chloro-1-[1-(cyclohexanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82259087
2-bromo-1-[1-(4-butylcyclohexanecarbonyl)-2,3-dihydroindol-5-yl]-3-methylbutan-1-one
CID 82258873

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]ethanone?
The IUPAC name of 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]ethanone (CID 82258607) is 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]ethanone?
The canonical SMILES for 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]ethanone is O=C(CBr)c1ccc2c(c1)CCN2C(=O)C1CC1.
What is the InChIKey of 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]ethanone?
The InChIKey is HVUBPWXXQQLEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2/c15-8-13(17)11-3-4-12-10(7-11)5-6-16(12)14(18)9-1-2-9/h3-4,7,9H,1-2,5-6,8H2.
What are the key properties of 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]ethanone?
2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]ethanone has a molecular weight of 308.18 g/mol, XLogP of 2.56, 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]ethanone is sourced from PubChem (CID 82258607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).