1-(7-amino-2,3-dihydroindol-1-yl)-2-phenylbutan-1-one

C18H20N2O — CID 114455688

IUPAC1-(7-amino-2,3-dihydroindol-1-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCc2cccc(N)c21)c1ccccc1
InChIInChI=1S/C18H20N2O/c1-2-15(13-7-4-3-5-8-13)18(21)20-12-11-14-9-6-10-16(19)17(14)20/h3-10,15H,2,11-12,19H2,1H3
InChIKeyWRSOLCONWYOLQD-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.35
Rot. Bonds3

About 1-(7-amino-2,3-dihydroindol-1-yl)-2-phenylbutan-1-one

1-(7-amino-2,3-dihydroindol-1-yl)-2-phenylbutan-1-one (PubChem CID 114455688) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 1-(7-amino-2,3-dihydroindol-1-yl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-(7-amino-2,3-dihydroindol-1-yl)-2-phenylbutan-1-one
PubChem CID114455688
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name1-(7-amino-2,3-dihydroindol-1-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCc2cccc(N)c21)c1ccccc1
InChIInChI=1S/C18H20N2O/c1-2-15(13-7-4-3-5-8-13)18(21)20-12-11-14-9-6-10-16(19)17(14)20/h3-10,15H,2,11-12,19H2,1H3
InChIKeyWRSOLCONWYOLQD-UHFFFAOYSA-N
XLogP3.35
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(7-amino-2,3-dihydroindol-1-yl)-3,3-dimethylbutan-1-one
CID 114455603
1-(7-amino-2,3-dihydroindol-1-yl)-2-pyrazol-1-ylpropan-1-one
CID 114455649
(7-amino-2,3-dihydroindol-1-yl)-(1-ethylcyclopentyl)methanone
CID 114455722
(2S)-1-morpholin-4-yl-2-phenylbutan-1-one
CID 670056
1-(4-cyclopropylidenepiperidin-1-yl)-2-phenylbutan-1-one
CID 121186844
(7-amino-2,3-dihydroindol-1-yl)-pyrrolidin-1-ylmethanone
CID 114455948
(2S)-1-(2,3-dihydroindol-1-yl)-4-methyl-2-phenylpentan-1-one
CID 135054054
(7-amino-2,3-dihydroindol-1-yl)-(1-phenylcyclopropyl)methanone
CID 114455613
1-(7-amino-2,3-dihydroindol-1-yl)-2-(1,2,4-triazol-1-yl)propan-1-one
CID 114455814
1-(7-amino-2,3-dihydroindol-1-yl)-2-(4-methylphenyl)ethanone
CID 114455761
3-(7-amino-2,3-dihydroindol-1-yl)-2-methylpropanoic acid
CID 114456468
(2S)-2-amino-1-(8-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-phenylethanone
CID 104897677

Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-2,3-dihydroindol-1-yl)-2-phenylbutan-1-one?
The IUPAC name of 1-(7-amino-2,3-dihydroindol-1-yl)-2-phenylbutan-1-one (CID 114455688) is 1-(7-amino-2,3-dihydroindol-1-yl)-2-phenylbutan-1-one.
What is the SMILES notation for 1-(7-amino-2,3-dihydroindol-1-yl)-2-phenylbutan-1-one?
The canonical SMILES for 1-(7-amino-2,3-dihydroindol-1-yl)-2-phenylbutan-1-one is CCC(C(=O)N1CCc2cccc(N)c21)c1ccccc1.
What is the InChIKey of 1-(7-amino-2,3-dihydroindol-1-yl)-2-phenylbutan-1-one?
The InChIKey is WRSOLCONWYOLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-2-15(13-7-4-3-5-8-13)18(21)20-12-11-14-9-6-10-16(19)17(14)20/h3-10,15H,2,11-12,19H2,1H3.
What are the key properties of 1-(7-amino-2,3-dihydroindol-1-yl)-2-phenylbutan-1-one?
1-(7-amino-2,3-dihydroindol-1-yl)-2-phenylbutan-1-one has a molecular weight of 280.37 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-2,3-dihydroindol-1-yl)-2-phenylbutan-1-one is sourced from PubChem (CID 114455688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).