[5-(2-bromobutyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclohexylmethanone

C20H28BrNO — CID 82259316

IUPAC[5-(2-bromobutyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclohexylmethanone
SMILESCCC(Br)Cc1ccc2c(c1)CC(C)N2C(=O)C1CCCCC1
InChIInChI=1S/C20H28BrNO/c1-3-18(21)13-15-9-10-19-17(12-15)11-14(2)22(19)20(23)16-7-5-4-6-8-16/h9-10,12,14,16,18H,3-8,11,13H2,1-2H3
InChIKeyWFUZVZYRIVARCK-UHFFFAOYSA-N
MW378.35 g/mol
LogP5.26
Rot. Bonds4

About [5-(2-bromobutyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclohexylmethanone

[5-(2-bromobutyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclohexylmethanone (PubChem CID 82259316) has the molecular formula C20H28BrNO and a molecular weight of 378.35 g/mol. Its IUPAC name is [5-(2-bromobutyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[5-(2-bromobutyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclohexylmethanone
PubChem CID82259316
Molecular FormulaC20H28BrNO
Molecular Weight378.35 g/mol
Exact Mass377.14
IUPAC Name[5-(2-bromobutyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclohexylmethanone
SMILESCCC(Br)Cc1ccc2c(c1)CC(C)N2C(=O)C1CCCCC1
InChIInChI=1S/C20H28BrNO/c1-3-18(21)13-15-9-10-19-17(12-15)11-14(2)22(19)20(23)16-7-5-4-6-8-16/h9-10,12,14,16,18H,3-8,11,13H2,1-2H3
InChIKeyWFUZVZYRIVARCK-UHFFFAOYSA-N
XLogP5.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.35
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[5-(2-amino-4-methylpentyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclohexylmethanone
CID 82259947
cyclohexyl-(2,5-dimethyl-2,3-dihydroindol-1-yl)methanone
CID 20793215
[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 82259192
(5-amino-2-methyl-2,3-dihydroindol-1-yl)-cyclohexylmethanone
CID 43550187
1-[5-(2-bromopentyl)-2-methyl-2,3-dihydroindol-1-yl]butan-1-one
CID 82259375
2-chloro-1-[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]propan-1-one
CID 82259056
1-[5-(2-amino-3-methylbutyl)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 82259999
1-[5-(2-bromo-2-methylpropyl)-2-methyl-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82259583
[6-(2-bromobutyl)-3,4-dihydro-2H-quinolin-1-yl]-(oxolan-2-yl)methanone
CID 82259331
(5-bromo-2-methyl-2,3-dihydroindol-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 133159414
1-[2-[1-(4-butylcyclohexanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]ethyl]piperidine-3-carboxylic acid
CID 82260403
1-[5-(2-bromoethyl)-2-methyl-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82259189

Frequently Asked Questions

What is the IUPAC name of [5-(2-bromobutyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclohexylmethanone?
The IUPAC name of [5-(2-bromobutyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclohexylmethanone (CID 82259316) is [5-(2-bromobutyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclohexylmethanone.
What is the SMILES notation for [5-(2-bromobutyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclohexylmethanone?
The canonical SMILES for [5-(2-bromobutyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclohexylmethanone is CCC(Br)Cc1ccc2c(c1)CC(C)N2C(=O)C1CCCCC1.
What is the InChIKey of [5-(2-bromobutyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclohexylmethanone?
The InChIKey is WFUZVZYRIVARCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrNO/c1-3-18(21)13-15-9-10-19-17(12-15)11-14(2)22(19)20(23)16-7-5-4-6-8-16/h9-10,12,14,16,18H,3-8,11,13H2,1-2H3.
What are the key properties of [5-(2-bromobutyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclohexylmethanone?
[5-(2-bromobutyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclohexylmethanone has a molecular weight of 378.35 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-bromobutyl)-2-methyl-2,3-dihydroindol-1-yl]-cyclohexylmethanone is sourced from PubChem (CID 82259316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).