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

C16H27ClN2O3 — CID 140594930

IUPAC2-amino-5-chloro-3-(2,4-dimethoxycyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
SMILESCOC1CCC(C2(O)C(N)=NC3CCC(Cl)CC32)C(OC)C1
InChIInChI=1S/C16H27ClN2O3/c1-21-10-4-5-11(14(8-10)22-2)16(20)12-7-9(17)3-6-13(12)19-15(16)18/h9-14,20H,3-8H2,1-2H3,(H2,18,19)
InChIKeyCCXTWUKOFNGOQZ-UHFFFAOYSA-N
MW330.86 g/mol
LogP1.69
Rot. Bonds3

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

2-amino-5-chloro-3-(2,4-dimethoxycyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol (PubChem CID 140594930) has the molecular formula C16H27ClN2O3 and a molecular weight of 330.86 g/mol. Its IUPAC name is 2-amino-5-chloro-3-(2,4-dimethoxycyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol.

Molecular Properties

Compound Name2-amino-5-chloro-3-(2,4-dimethoxycyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
PubChem CID140594930
Molecular FormulaC16H27ClN2O3
Molecular Weight330.86 g/mol
Exact Mass330.17
IUPAC Name2-amino-5-chloro-3-(2,4-dimethoxycyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
SMILESCOC1CCC(C2(O)C(N)=NC3CCC(Cl)CC32)C(OC)C1
InChIInChI=1S/C16H27ClN2O3/c1-21-10-4-5-11(14(8-10)22-2)16(20)12-7-9(17)3-6-13(12)19-15(16)18/h9-14,20H,3-8H2,1-2H3,(H2,18,19)
InChIKeyCCXTWUKOFNGOQZ-UHFFFAOYSA-N
XLogP1.69
TPSA77.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.86
LogP ≤ 51.69
H-Bond Donors ≤ 52
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-(2-cyclopropyl-5-methoxycyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594834
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-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-(5-chloro-2-ethoxypiperidin-4-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594763
2-amino-5-chloro-3-(2-ethylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594839
2-amino-5-chloro-3-(1,3-thiazolidin-2-yl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594840
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
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-3,5-dicyclohexyl-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594749
2-amino-3-cyclohexyl-5-iodo-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594858

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-3-(2,4-dimethoxycyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol?
The IUPAC name of 2-amino-5-chloro-3-(2,4-dimethoxycyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol (CID 140594930) is 2-amino-5-chloro-3-(2,4-dimethoxycyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol.
What is the SMILES notation for 2-amino-5-chloro-3-(2,4-dimethoxycyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol?
The canonical SMILES for 2-amino-5-chloro-3-(2,4-dimethoxycyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol is COC1CCC(C2(O)C(N)=NC3CCC(Cl)CC32)C(OC)C1.
What is the InChIKey of 2-amino-5-chloro-3-(2,4-dimethoxycyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol?
The InChIKey is CCXTWUKOFNGOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O3/c1-21-10-4-5-11(14(8-10)22-2)16(20)12-7-9(17)3-6-13(12)19-15(16)18/h9-14,20H,3-8H2,1-2H3,(H2,18,19).
What are the key properties of 2-amino-5-chloro-3-(2,4-dimethoxycyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol?
2-amino-5-chloro-3-(2,4-dimethoxycyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol has a molecular weight of 330.86 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-3-(2,4-dimethoxycyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol is sourced from PubChem (CID 140594930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).