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

C18H28Cl2N2OS — CID 140594778

IUPAC2-amino-5-chloro-3-(5-chloro-2-cyclobutylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
SMILESNC1=NC2CCC(Cl)CC2C1(O)C1CC(Cl)CCC1SC1CCC1
InChIInChI=1S/C18H28Cl2N2OS/c19-10-4-6-15-13(8-10)18(23,17(21)22-15)14-9-11(20)5-7-16(14)24-12-2-1-3-12/h10-16,23H,1-9H2,(H2,21,22)
InChIKeyCMXADJYXYQHWQJ-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.93
Rot. Bonds3

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

2-amino-5-chloro-3-(5-chloro-2-cyclobutylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol (PubChem CID 140594778) has the molecular formula C18H28Cl2N2OS and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-amino-5-chloro-3-(5-chloro-2-cyclobutylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol.

Molecular Properties

Compound Name2-amino-5-chloro-3-(5-chloro-2-cyclobutylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
PubChem CID140594778
Molecular FormulaC18H28Cl2N2OS
Molecular Weight391.41 g/mol
Exact Mass390.13
IUPAC Name2-amino-5-chloro-3-(5-chloro-2-cyclobutylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
SMILESNC1=NC2CCC(Cl)CC2C1(O)C1CC(Cl)CCC1SC1CCC1
InChIInChI=1S/C18H28Cl2N2OS/c19-10-4-6-15-13(8-10)18(23,17(21)22-15)14-9-11(20)5-7-16(14)24-12-2-1-3-12/h10-16,23H,1-9H2,(H2,21,22)
InChIKeyCMXADJYXYQHWQJ-UHFFFAOYSA-N
XLogP3.93
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-chloro-3-(2-ethylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594839
2-amino-5-chloro-3-(5-chloro-2-propan-2-ylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594913
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-cyclohexyl-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594929
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-(dimethylamino)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594940
2-amino-5-chloro-3-(2-cyclohexylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594746
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
2-amino-5-chloro-3-(3-fluoro-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-4-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594910
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-(2-cyclopropyl-5-methoxycyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594834
2-amino-3,5-dicyclohexyl-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594749

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-3-(5-chloro-2-cyclobutylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol?
The IUPAC name of 2-amino-5-chloro-3-(5-chloro-2-cyclobutylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol (CID 140594778) is 2-amino-5-chloro-3-(5-chloro-2-cyclobutylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol.
What is the SMILES notation for 2-amino-5-chloro-3-(5-chloro-2-cyclobutylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol?
The canonical SMILES for 2-amino-5-chloro-3-(5-chloro-2-cyclobutylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol is NC1=NC2CCC(Cl)CC2C1(O)C1CC(Cl)CCC1SC1CCC1.
What is the InChIKey of 2-amino-5-chloro-3-(5-chloro-2-cyclobutylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol?
The InChIKey is CMXADJYXYQHWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28Cl2N2OS/c19-10-4-6-15-13(8-10)18(23,17(21)22-15)14-9-11(20)5-7-16(14)24-12-2-1-3-12/h10-16,23H,1-9H2,(H2,21,22).
What are the key properties of 2-amino-5-chloro-3-(5-chloro-2-cyclobutylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol?
2-amino-5-chloro-3-(5-chloro-2-cyclobutylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol has a molecular weight of 391.41 g/mol, XLogP of 3.93, 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-(5-chloro-2-cyclobutylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol is sourced from PubChem (CID 140594778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).