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

C17H27ClFN3O — CID 140594910

IUPAC2-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
SMILESCN1CC(F)C2C1CCCC2C1(O)C(N)=NC2CCC(Cl)CC21
InChIInChI=1S/C17H27ClFN3O/c1-22-8-12(19)15-10(3-2-4-14(15)22)17(23)11-7-9(18)5-6-13(11)21-16(17)20/h9-15,23H,2-8H2,1H3,(H2,20,21)
InChIKeyJXZIMGGBUWTDMO-UHFFFAOYSA-N
MW343.87 g/mol
LogP1.93
Rot. Bonds1

About 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

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 (PubChem CID 140594910) has the molecular formula C17H27ClFN3O and a molecular weight of 343.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID140594910
Molecular FormulaC17H27ClFN3O
Molecular Weight343.87 g/mol
Exact Mass343.18
IUPAC Name2-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
SMILESCN1CC(F)C2C1CCCC2C1(O)C(N)=NC2CCC(Cl)CC21
InChIInChI=1S/C17H27ClFN3O/c1-22-8-12(19)15-10(3-2-4-14(15)22)17(23)11-7-9(18)5-6-13(11)21-16(17)20/h9-15,23H,2-8H2,1H3,(H2,20,21)
InChIKeyJXZIMGGBUWTDMO-UHFFFAOYSA-N
XLogP1.93
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.87
LogP ≤ 51.93
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-(3-fluoro-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-4-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol with MolForge

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Launch Full Analysis

Related Compounds

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-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-(5-chloro-2-cyclobutylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594778
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-(5-chloro-2-propan-2-ylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594913
2-amino-5-chloro-3-(2,4-dimethoxycyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594930
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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC(F)C2C1CCCC2C1(O)C(N)=NC2CCC(Cl)CC21.
What is the InChIKey of 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?
The InChIKey is JXZIMGGBUWTDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClFN3O/c1-22-8-12(19)15-10(3-2-4-14(15)22)17(23)11-7-9(18)5-6-13(11)21-16(17)20/h9-15,23H,2-8H2,1H3,(H2,20,21).
What are the key properties of 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?
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 has a molecular weight of 343.87 g/mol, XLogP of 1.93, 1 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-(3-fluoro-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-4-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol is sourced from PubChem (CID 140594910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).