cyclopropanethiol;1-[1-(2,2-dimethylpropyl)-6-(oxan-4-yl)indol-3-yl]ethanamine

C23H36N2OS — CID 168956921

IUPACcyclopropanethiol;1-[1-(2,2-dimethylpropyl)-6-(oxan-4-yl)indol-3-yl]ethanamine
SMILESCC(N)c1cn(CC(C)(C)C)c2cc(C3CCOCC3)ccc12.SC1CC1
InChIInChI=1S/C20H30N2O.C3H6S/c1-14(21)18-12-22(13-20(2,3)4)19-11-16(5-6-17(18)19)15-7-9-23-10-8-15;4-3-1-2-3/h5-6,11-12,14-15H,7-10,13,21H2,1-4H3;3-4H,1-2H2
InChIKeyWIAAGSLAHVIODE-UHFFFAOYSA-N
MW388.62 g/mol
LogP5.68
Rot. Bonds3

About cyclopropanethiol;1-[1-(2,2-dimethylpropyl)-6-(oxan-4-yl)indol-3-yl]ethanamine

cyclopropanethiol;1-[1-(2,2-dimethylpropyl)-6-(oxan-4-yl)indol-3-yl]ethanamine (PubChem CID 168956921) has the molecular formula C23H36N2OS and a molecular weight of 388.62 g/mol. Its IUPAC name is cyclopropanethiol;1-[1-(2,2-dimethylpropyl)-6-(oxan-4-yl)indol-3-yl]ethanamine.

Molecular Properties

Compound Namecyclopropanethiol;1-[1-(2,2-dimethylpropyl)-6-(oxan-4-yl)indol-3-yl]ethanamine
PubChem CID168956921
Molecular FormulaC23H36N2OS
Molecular Weight388.62 g/mol
Exact Mass388.25
IUPAC Namecyclopropanethiol;1-[1-(2,2-dimethylpropyl)-6-(oxan-4-yl)indol-3-yl]ethanamine
SMILESCC(N)c1cn(CC(C)(C)C)c2cc(C3CCOCC3)ccc12.SC1CC1
InChIInChI=1S/C20H30N2O.C3H6S/c1-14(21)18-12-22(13-20(2,3)4)19-11-16(5-6-17(18)19)15-7-9-23-10-8-15;4-3-1-2-3/h5-6,11-12,14-15H,7-10,13,21H2,1-4H3;3-4H,1-2H2
InChIKeyWIAAGSLAHVIODE-UHFFFAOYSA-N
XLogP5.68
TPSA40.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.62
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopropanethiol;1-[1-(2,2-dimethylpropyl)-6-(oxan-4-yl)indol-3-yl]ethanamine?
The IUPAC name of cyclopropanethiol;1-[1-(2,2-dimethylpropyl)-6-(oxan-4-yl)indol-3-yl]ethanamine (CID 168956921) is cyclopropanethiol;1-[1-(2,2-dimethylpropyl)-6-(oxan-4-yl)indol-3-yl]ethanamine.
What is the SMILES notation for cyclopropanethiol;1-[1-(2,2-dimethylpropyl)-6-(oxan-4-yl)indol-3-yl]ethanamine?
The canonical SMILES for cyclopropanethiol;1-[1-(2,2-dimethylpropyl)-6-(oxan-4-yl)indol-3-yl]ethanamine is CC(N)c1cn(CC(C)(C)C)c2cc(C3CCOCC3)ccc12.SC1CC1.
What is the InChIKey of cyclopropanethiol;1-[1-(2,2-dimethylpropyl)-6-(oxan-4-yl)indol-3-yl]ethanamine?
The InChIKey is WIAAGSLAHVIODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O.C3H6S/c1-14(21)18-12-22(13-20(2,3)4)19-11-16(5-6-17(18)19)15-7-9-23-10-8-15;4-3-1-2-3/h5-6,11-12,14-15H,7-10,13,21H2,1-4H3;3-4H,1-2H2.
What are the key properties of cyclopropanethiol;1-[1-(2,2-dimethylpropyl)-6-(oxan-4-yl)indol-3-yl]ethanamine?
cyclopropanethiol;1-[1-(2,2-dimethylpropyl)-6-(oxan-4-yl)indol-3-yl]ethanamine has a molecular weight of 388.62 g/mol, XLogP of 5.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropanethiol;1-[1-(2,2-dimethylpropyl)-6-(oxan-4-yl)indol-3-yl]ethanamine is sourced from PubChem (CID 168956921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).