2-amino-5-chloro-3-(2-ethylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol

C16H27ClN2OS — CID 140594839

IUPAC2-amino-5-chloro-3-(2-ethylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
SMILESCCSC1CCCCC1C1(O)C(N)=NC2CCC(Cl)CC21
InChIInChI=1S/C16H27ClN2OS/c1-2-21-14-6-4-3-5-11(14)16(20)12-9-10(17)7-8-13(12)19-15(16)18/h10-14,20H,2-9H2,1H3,(H2,18,19)
InChIKeyQETGFXWMTHAQLN-UHFFFAOYSA-N
MW330.93 g/mol
LogP3.18
Rot. Bonds3

About 2-amino-5-chloro-3-(2-ethylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol

2-amino-5-chloro-3-(2-ethylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol (PubChem CID 140594839) has the molecular formula C16H27ClN2OS and a molecular weight of 330.93 g/mol. Its IUPAC name is 2-amino-5-chloro-3-(2-ethylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol.

Molecular Properties

Compound Name2-amino-5-chloro-3-(2-ethylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
PubChem CID140594839
Molecular FormulaC16H27ClN2OS
Molecular Weight330.93 g/mol
Exact Mass330.15
IUPAC Name2-amino-5-chloro-3-(2-ethylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
SMILESCCSC1CCCCC1C1(O)C(N)=NC2CCC(Cl)CC21
InChIInChI=1S/C16H27ClN2OS/c1-2-21-14-6-4-3-5-11(14)16(20)12-9-10(17)7-8-13(12)19-15(16)18/h10-14,20H,2-9H2,1H3,(H2,18,19)
InChIKeyQETGFXWMTHAQLN-UHFFFAOYSA-N
XLogP3.18
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.93
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-5-chloro-3-(2-ethylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol with MolForge

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Related Compounds

2-amino-5-chloro-3-(2-fluorocyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594799
2-amino-5-chloro-3-(5-chloro-2-propan-2-ylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594913
2-amino-5-chloro-3-cyclohexyl-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594929
3-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-2-amino-5-chloro-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594784
2-amino-5-chloro-3-(2-cyclohexylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594746
2-amino-5-chloro-3-[5-chloro-2-(dimethylamino)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594940
3-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-2-yl)-2-amino-5-chloro-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594802
3-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-4-yl)-2-amino-5-chloro-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594823
2-amino-5-chloro-3-(3-methoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594845
2-amino-5-chloro-3-(5-chloro-2-ethoxypiperidin-4-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594763
2-amino-5-chloro-3-(2,4-dimethoxycyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594930
2-amino-5-chloro-3-(2-cyclopropyl-5-methoxycyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594834

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-3-(2-ethylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol?
The IUPAC name of 2-amino-5-chloro-3-(2-ethylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol (CID 140594839) is 2-amino-5-chloro-3-(2-ethylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol.
What is the SMILES notation for 2-amino-5-chloro-3-(2-ethylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol?
The canonical SMILES for 2-amino-5-chloro-3-(2-ethylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol is CCSC1CCCCC1C1(O)C(N)=NC2CCC(Cl)CC21.
What is the InChIKey of 2-amino-5-chloro-3-(2-ethylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol?
The InChIKey is QETGFXWMTHAQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2OS/c1-2-21-14-6-4-3-5-11(14)16(20)12-9-10(17)7-8-13(12)19-15(16)18/h10-14,20H,2-9H2,1H3,(H2,18,19).
What are the key properties of 2-amino-5-chloro-3-(2-ethylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol?
2-amino-5-chloro-3-(2-ethylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol has a molecular weight of 330.93 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-3-(2-ethylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol is sourced from PubChem (CID 140594839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).