1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(2-aminophenoxy)propan-1-one

C17H24N2O2 — CID 82751602

IUPAC1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(2-aminophenoxy)propan-1-one
SMILESNc1ccccc1OCCC(=O)N1CCC2CCCCC21
InChIInChI=1S/C17H24N2O2/c18-14-6-2-4-8-16(14)21-12-10-17(20)19-11-9-13-5-1-3-7-15(13)19/h2,4,6,8,13,15H,1,3,5,7,9-12,18H2
InChIKeyDGSXQOLURGBJKU-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.83
Rot. Bonds4

About 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(2-aminophenoxy)propan-1-one

1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(2-aminophenoxy)propan-1-one (PubChem CID 82751602) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(2-aminophenoxy)propan-1-one.

Molecular Properties

Compound Name1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(2-aminophenoxy)propan-1-one
PubChem CID82751602
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(2-aminophenoxy)propan-1-one
SMILESNc1ccccc1OCCC(=O)N1CCC2CCCCC21
InChIInChI=1S/C17H24N2O2/c18-14-6-2-4-8-16(14)21-12-10-17(20)19-11-9-13-5-1-3-7-15(13)19/h2,4,6,8,13,15H,1,3,5,7,9-12,18H2
InChIKeyDGSXQOLURGBJKU-UHFFFAOYSA-N
XLogP2.83
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenoxy)-1-[(3S)-3-hydroxypiperidin-1-yl]propan-1-one
CID 107211694
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CID 94895206
cyclopentyl 3-(2-aminophenoxy)propanoate
CID 61310999
3-(2-aminophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 61094127
3-(2-aminophenoxy)-1-(3-methoxypiperidin-1-yl)propan-1-one
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3-(2-aminophenoxy)-N-cyclohexylpropanamide
CID 54915855
2-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)ethoxy]aniline
CID 65319312
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobutan-1-one
CID 81433954
3-(2-aminophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 102954849
3-(2-aminophenoxy)-1-(4-propylpiperidin-1-yl)propan-1-one
CID 62199061
4-[3-(2-aminophenoxy)propanoyl]-3-methylpiperazin-2-one
CID 63595747
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-aminopentan-1-one
CID 82746635

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(2-aminophenoxy)propan-1-one?
The IUPAC name of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(2-aminophenoxy)propan-1-one (CID 82751602) is 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(2-aminophenoxy)propan-1-one.
What is the SMILES notation for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(2-aminophenoxy)propan-1-one?
The canonical SMILES for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(2-aminophenoxy)propan-1-one is Nc1ccccc1OCCC(=O)N1CCC2CCCCC21.
What is the InChIKey of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(2-aminophenoxy)propan-1-one?
The InChIKey is DGSXQOLURGBJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c18-14-6-2-4-8-16(14)21-12-10-17(20)19-11-9-13-5-1-3-7-15(13)19/h2,4,6,8,13,15H,1,3,5,7,9-12,18H2.
What are the key properties of 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(2-aminophenoxy)propan-1-one?
1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(2-aminophenoxy)propan-1-one has a molecular weight of 288.39 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-(2-aminophenoxy)propan-1-one is sourced from PubChem (CID 82751602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).