2-amino-5-chloro-3-[5-chloro-2-(dimethylamino)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-3-ol

C16H27Cl2N3O — CID 140594940

IUPAC2-amino-5-chloro-3-[5-chloro-2-(dimethylamino)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-3-ol
SMILESCN(C)C1CCC(Cl)CC1C1(O)C(N)=NC2CCC(Cl)CC21
InChIInChI=1S/C16H27Cl2N3O/c1-21(2)14-6-4-10(18)8-12(14)16(22)11-7-9(17)3-5-13(11)20-15(16)19/h9-14,22H,3-8H2,1-2H3,(H2,19,20)
InChIKeySLBCYESWSNZQFL-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.20
Rot. Bonds2

About 2-amino-5-chloro-3-[5-chloro-2-(dimethylamino)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-3-ol

2-amino-5-chloro-3-[5-chloro-2-(dimethylamino)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-3-ol (PubChem CID 140594940) has the molecular formula C16H27Cl2N3O and a molecular weight of 348.32 g/mol. Its IUPAC name is 2-amino-5-chloro-3-[5-chloro-2-(dimethylamino)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-3-ol.

Molecular Properties

Compound Name2-amino-5-chloro-3-[5-chloro-2-(dimethylamino)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-3-ol
PubChem CID140594940
Molecular FormulaC16H27Cl2N3O
Molecular Weight348.32 g/mol
Exact Mass347.15
IUPAC Name2-amino-5-chloro-3-[5-chloro-2-(dimethylamino)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-3-ol
SMILESCN(C)C1CCC(Cl)CC1C1(O)C(N)=NC2CCC(Cl)CC21
InChIInChI=1S/C16H27Cl2N3O/c1-21(2)14-6-4-10(18)8-12(14)16(22)11-7-9(17)3-5-13(11)20-15(16)19/h9-14,22H,3-8H2,1-2H3,(H2,19,20)
InChIKeySLBCYESWSNZQFL-UHFFFAOYSA-N
XLogP2.20
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.20
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-(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
2-amino-5-chloro-3-(2-ethylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594839
2-amino-5-chloro-3-(2-fluorocyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594799
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-(2-cyclopropyl-5-methoxycyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594834
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
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-3-cyclohexyl-5-propan-2-yloxy-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594916
5-(dimethylamino)-2,2-dimethylcyclopentan-1-ol
CID 79857600
2-[(3,6-dichloropyridazin-4-yl)-methylamino]cyclohexan-1-ol
CID 102633855

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-3-[5-chloro-2-(dimethylamino)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-3-ol?
The IUPAC name of 2-amino-5-chloro-3-[5-chloro-2-(dimethylamino)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-3-ol (CID 140594940) is 2-amino-5-chloro-3-[5-chloro-2-(dimethylamino)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-3-ol.
What is the SMILES notation for 2-amino-5-chloro-3-[5-chloro-2-(dimethylamino)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-3-ol?
The canonical SMILES for 2-amino-5-chloro-3-[5-chloro-2-(dimethylamino)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-3-ol is CN(C)C1CCC(Cl)CC1C1(O)C(N)=NC2CCC(Cl)CC21.
What is the InChIKey of 2-amino-5-chloro-3-[5-chloro-2-(dimethylamino)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-3-ol?
The InChIKey is SLBCYESWSNZQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27Cl2N3O/c1-21(2)14-6-4-10(18)8-12(14)16(22)11-7-9(17)3-5-13(11)20-15(16)19/h9-14,22H,3-8H2,1-2H3,(H2,19,20).
What are the key properties of 2-amino-5-chloro-3-[5-chloro-2-(dimethylamino)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-3-ol?
2-amino-5-chloro-3-[5-chloro-2-(dimethylamino)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-3-ol has a molecular weight of 348.32 g/mol, XLogP of 2.20, 2 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-(dimethylamino)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-3-ol is sourced from PubChem (CID 140594940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).