2-amino-5-chloro-3-(1,3-thiazolidin-2-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol

C11H18ClN3OS — CID 140594840

IUPAC2-amino-5-chloro-3-(1,3-thiazolidin-2-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
SMILESNC1=NC2CCC(Cl)CC2C1(O)C1NCCS1
InChIInChI=1S/C11H18ClN3OS/c12-6-1-2-8-7(5-6)11(16,9(13)15-8)10-14-3-4-17-10/h6-8,10,14,16H,1-5H2,(H2,13,15)
InChIKeyWSDJDDKEJXIYLS-UHFFFAOYSA-N
MW275.81 g/mol
LogP0.53
Rot. Bonds1

About 2-amino-5-chloro-3-(1,3-thiazolidin-2-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol

2-amino-5-chloro-3-(1,3-thiazolidin-2-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol (PubChem CID 140594840) has the molecular formula C11H18ClN3OS and a molecular weight of 275.81 g/mol. Its IUPAC name is 2-amino-5-chloro-3-(1,3-thiazolidin-2-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol.

Molecular Properties

Compound Name2-amino-5-chloro-3-(1,3-thiazolidin-2-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
PubChem CID140594840
Molecular FormulaC11H18ClN3OS
Molecular Weight275.81 g/mol
Exact Mass275.09
IUPAC Name2-amino-5-chloro-3-(1,3-thiazolidin-2-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
SMILESNC1=NC2CCC(Cl)CC2C1(O)C1NCCS1
InChIInChI=1S/C11H18ClN3OS/c12-6-1-2-8-7(5-6)11(16,9(13)15-8)10-14-3-4-17-10/h6-8,10,14,16H,1-5H2,(H2,13,15)
InChIKeyWSDJDDKEJXIYLS-UHFFFAOYSA-N
XLogP0.53
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.81
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(5-chloro-2-ethoxypiperidin-4-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594763
2-amino-5-chloro-3-(2-cyclopropyl-5-methoxycyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594834
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-(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-(2,4-dimethoxycyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594930
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-(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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-3-(1,3-thiazolidin-2-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol?
The IUPAC name of 2-amino-5-chloro-3-(1,3-thiazolidin-2-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol (CID 140594840) is 2-amino-5-chloro-3-(1,3-thiazolidin-2-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol.
What is the SMILES notation for 2-amino-5-chloro-3-(1,3-thiazolidin-2-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol?
The canonical SMILES for 2-amino-5-chloro-3-(1,3-thiazolidin-2-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol is NC1=NC2CCC(Cl)CC2C1(O)C1NCCS1.
What is the InChIKey of 2-amino-5-chloro-3-(1,3-thiazolidin-2-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol?
The InChIKey is WSDJDDKEJXIYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3OS/c12-6-1-2-8-7(5-6)11(16,9(13)15-8)10-14-3-4-17-10/h6-8,10,14,16H,1-5H2,(H2,13,15).
What are the key properties of 2-amino-5-chloro-3-(1,3-thiazolidin-2-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol?
2-amino-5-chloro-3-(1,3-thiazolidin-2-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol has a molecular weight of 275.81 g/mol, XLogP of 0.53, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-3-(1,3-thiazolidin-2-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol is sourced from PubChem (CID 140594840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).