1-(1-benzyl-1-cyclobutyl-2,3-dihydroindol-1-ium-3-yl)ethanone

C21H24NO+ — CID 163880136

IUPAC1-(1-benzyl-1-cyclobutyl-2,3-dihydroindol-1-ium-3-yl)ethanone
SMILESCC(=O)C1C[N+](Cc2ccccc2)(C2CCC2)c2ccccc21
InChIInChI=1S/C21H24NO/c1-16(23)20-15-22(18-10-7-11-18,14-17-8-3-2-4-9-17)21-13-6-5-12-19(20)21/h2-6,8-9,12-13,18,20H,7,10-11,14-15H2,1H3/q+1
InChIKeyYKYHUUQEOALPFV-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.43
Rot. Bonds4

About 1-(1-benzyl-1-cyclobutyl-2,3-dihydroindol-1-ium-3-yl)ethanone

1-(1-benzyl-1-cyclobutyl-2,3-dihydroindol-1-ium-3-yl)ethanone (PubChem CID 163880136) has the molecular formula C21H24NO+ and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-(1-benzyl-1-cyclobutyl-2,3-dihydroindol-1-ium-3-yl)ethanone.

Molecular Properties

Compound Name1-(1-benzyl-1-cyclobutyl-2,3-dihydroindol-1-ium-3-yl)ethanone
PubChem CID163880136
Molecular FormulaC21H24NO+
Molecular Weight306.43 g/mol
Exact Mass306.19
IUPAC Name1-(1-benzyl-1-cyclobutyl-2,3-dihydroindol-1-ium-3-yl)ethanone
SMILESCC(=O)C1C[N+](Cc2ccccc2)(C2CCC2)c2ccccc21
InChIInChI=1S/C21H24NO/c1-16(23)20-15-22(18-10-7-11-18,14-17-8-3-2-4-9-17)21-13-6-5-12-19(20)21/h2-6,8-9,12-13,18,20H,7,10-11,14-15H2,1H3/q+1
InChIKeyYKYHUUQEOALPFV-UHFFFAOYSA-N
XLogP4.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-Ethyloxindole
CID 66135
Cyclohexyl(2,3-dihydroindol-1-yl)methanone
CID 701901
3-(2-Methyl-2,3-dihydroindol-1-yl)cyclohex-2-en-1-one
CID 4604925
1-(2,3-dihydro-1H-indol-1-yl)-2-phenylethanone
CID 740883
1-(2,3-Dihydroindol-1-yl)-4-phenylbutan-1-one
CID 807668
1-(1-Benzyl-piperidin-4-yl)-1,3-dihydro-indol-2-one
CID 3655995
3-ethyl-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-3H-indol-2-one
CID 9799433
1-[1-(4-Isopropyl-cyclohexyl)-piperidin-4-yl]-1,3-dihydro-indol-2-one
CID 10042904
1-(4-fluorophenyl)-4-(1-methylspiro[2H-indole-3,4'-piperidine]-1'-yl)butan-1-one
CID 10618918
1-{1-[1-(4-Cyclohexyl-phenyl)-ethyl]-piperidin-4-yl}-1,3-dihydro-indol-2-one
CID 11327115
(R)-3,3-dimethyl-1-(3-(methylamino)-1-phenylpropyl)indolin-2-one
CID 16067550
3-(4-(Dimethylamino)benzyl)indolin-2-one
CID 2803152

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-1-cyclobutyl-2,3-dihydroindol-1-ium-3-yl)ethanone?
The IUPAC name of 1-(1-benzyl-1-cyclobutyl-2,3-dihydroindol-1-ium-3-yl)ethanone (CID 163880136) is 1-(1-benzyl-1-cyclobutyl-2,3-dihydroindol-1-ium-3-yl)ethanone.
What is the SMILES notation for 1-(1-benzyl-1-cyclobutyl-2,3-dihydroindol-1-ium-3-yl)ethanone?
The canonical SMILES for 1-(1-benzyl-1-cyclobutyl-2,3-dihydroindol-1-ium-3-yl)ethanone is CC(=O)C1C[N+](Cc2ccccc2)(C2CCC2)c2ccccc21.
What is the InChIKey of 1-(1-benzyl-1-cyclobutyl-2,3-dihydroindol-1-ium-3-yl)ethanone?
The InChIKey is YKYHUUQEOALPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24NO/c1-16(23)20-15-22(18-10-7-11-18,14-17-8-3-2-4-9-17)21-13-6-5-12-19(20)21/h2-6,8-9,12-13,18,20H,7,10-11,14-15H2,1H3/q+1.
What are the key properties of 1-(1-benzyl-1-cyclobutyl-2,3-dihydroindol-1-ium-3-yl)ethanone?
1-(1-benzyl-1-cyclobutyl-2,3-dihydroindol-1-ium-3-yl)ethanone has a molecular weight of 306.43 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-1-cyclobutyl-2,3-dihydroindol-1-ium-3-yl)ethanone is sourced from PubChem (CID 163880136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).