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

C16H18BrNO2 — CID 82258730

IUPAC2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one
SMILESCCC(Br)C(=O)c1ccc2c(c1)CCN2C(=O)C1CC1
InChIInChI=1S/C16H18BrNO2/c1-2-13(17)15(19)12-5-6-14-11(9-12)7-8-18(14)16(20)10-3-4-10/h5-6,9-10,13H,2-4,7-8H2,1H3
InChIKeyCGMAZDNNSAMHTK-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.34
Rot. Bonds4

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

2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one (PubChem CID 82258730) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one.

Molecular Properties

Compound Name2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one
PubChem CID82258730
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one
SMILESCCC(Br)C(=O)c1ccc2c(c1)CCN2C(=O)C1CC1
InChIInChI=1S/C16H18BrNO2/c1-2-13(17)15(19)12-5-6-14-11(9-12)7-8-18(14)16(20)10-3-4-10/h5-6,9-10,13H,2-4,7-8H2,1H3
InChIKeyCGMAZDNNSAMHTK-UHFFFAOYSA-N
XLogP3.34
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.34
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
1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82258729
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
2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]ethanone
CID 82258607
1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-bromobutan-1-one
CID 82136334
2-bromo-1-(1-butanoyl-2,3-dihydroindol-5-yl)pentan-1-one
CID 82258792
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
[5-(2-bromo-4-methylpentyl)-2,3-dihydroindol-1-yl]-(4-butylcyclohexyl)methanone
CID 82259504

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one?
The IUPAC name of 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one (CID 82258730) is 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one.
What is the SMILES notation for 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one?
The canonical SMILES for 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one is CCC(Br)C(=O)c1ccc2c(c1)CCN2C(=O)C1CC1.
What is the InChIKey of 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one?
The InChIKey is CGMAZDNNSAMHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-2-13(17)15(19)12-5-6-14-11(9-12)7-8-18(14)16(20)10-3-4-10/h5-6,9-10,13H,2-4,7-8H2,1H3.
What are the key properties of 2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one?
2-bromo-1-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]butan-1-one has a molecular weight of 336.23 g/mol, XLogP of 3.34, 4 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]butan-1-one is sourced from PubChem (CID 82258730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).