3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-propylpropan-1-amine

C14H28N2O2S — CID 82752302

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-propylpropan-1-amine
SMILESCCCNCCCS(=O)(=O)N1CCC2CCCCC21
InChIInChI=1S/C14H28N2O2S/c1-2-9-15-10-5-12-19(17,18)16-11-8-13-6-3-4-7-14(13)16/h13-15H,2-12H2,1H3
InChIKeyYUEXNXNPDBGLHU-UHFFFAOYSA-N
MW288.46 g/mol
LogP1.97
Rot. Bonds7

About 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-propylpropan-1-amine

3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-propylpropan-1-amine (PubChem CID 82752302) has the molecular formula C14H28N2O2S and a molecular weight of 288.46 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-propylpropan-1-amine
PubChem CID82752302
Molecular FormulaC14H28N2O2S
Molecular Weight288.46 g/mol
Exact Mass288.19
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-propylpropan-1-amine
SMILESCCCNCCCS(=O)(=O)N1CCC2CCCCC21
InChIInChI=1S/C14H28N2O2S/c1-2-9-15-10-5-12-19(17,18)16-11-8-13-6-3-4-7-14(13)16/h13-15H,2-12H2,1H3
InChIKeyYUEXNXNPDBGLHU-UHFFFAOYSA-N
XLogP1.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-propylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)butyl]cyclopropanamine
CID 82751542
1-propylsulfonyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 60580514
2-cyclohexyl-1-propylsulfonylpyrrolidine
CID 61384313
4-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]-N-propan-2-ylbutan-1-amine
CID 102729039
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-propylpropan-1-amine
CID 55070651
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-methylethanamine
CID 54974113
1-(3-chloropropylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 43654484
2-cyclobutyl-1-ethylsulfonylpyrrolidine
CID 110871924
1-(2-cyclopropylethylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
CID 127941409
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine
CID 102728574
1-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
CID 130741756
N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]propan-1-amine
CID 61387310

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-propylpropan-1-amine?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-propylpropan-1-amine (CID 82752302) is 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-propylpropan-1-amine.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-propylpropan-1-amine?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-propylpropan-1-amine is CCCNCCCS(=O)(=O)N1CCC2CCCCC21.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-propylpropan-1-amine?
The InChIKey is YUEXNXNPDBGLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2S/c1-2-9-15-10-5-12-19(17,18)16-11-8-13-6-3-4-7-14(13)16/h13-15H,2-12H2,1H3.
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-propylpropan-1-amine?
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-propylpropan-1-amine has a molecular weight of 288.46 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-ylsulfonyl)-N-propylpropan-1-amine is sourced from PubChem (CID 82752302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).