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

C20H31ClN2O2 — CID 140594823

IUPAC3-(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
SMILESNC1=NC2CCC(Cl)CC2C1(O)C1CCCC2C3CCCCC3OC21
InChIInChI=1S/C20H31ClN2O2/c21-11-8-9-16-15(10-11)20(24,19(22)23-16)14-6-3-5-13-12-4-1-2-7-17(12)25-18(13)14/h11-18,24H,1-10H2,(H2,22,23)
InChIKeyLUASYZORWSGDNJ-UHFFFAOYSA-N
MW366.93 g/mol
LogP3.24
Rot. Bonds1

About 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

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 (PubChem CID 140594823) has the molecular formula C20H31ClN2O2 and a molecular weight of 366.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID140594823
Molecular FormulaC20H31ClN2O2
Molecular Weight366.93 g/mol
Exact Mass366.21
IUPAC Name3-(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
SMILESNC1=NC2CCC(Cl)CC2C1(O)C1CCCC2C3CCCCC3OC21
InChIInChI=1S/C20H31ClN2O2/c21-11-8-9-16-15(10-11)20(24,19(22)23-16)14-6-3-5-13-12-4-1-2-7-17(12)25-18(13)14/h11-18,24H,1-10H2,(H2,22,23)
InChIKeyLUASYZORWSGDNJ-UHFFFAOYSA-N
XLogP3.24
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.93
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-fluorocyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594799
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-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-(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-[5-chloro-2-(dimethylamino)cyclohexyl]-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594940
2-amino-5-chloro-3-(5-chloro-2-cyclobutylsulfanylcyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594778
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
2-amino-5-chloro-3-(2,4-dimethoxycyclohexyl)-3a,4,5,6,7,7a-hexahydroindol-3-ol
CID 140594930

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NC1=NC2CCC(Cl)CC2C1(O)C1CCCC2C3CCCCC3OC21.
What is the InChIKey of 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?
The InChIKey is LUASYZORWSGDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2O2/c21-11-8-9-16-15(10-11)20(24,19(22)23-16)14-6-3-5-13-12-4-1-2-7-17(12)25-18(13)14/h11-18,24H,1-10H2,(H2,22,23).
What are the key properties of 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?
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 has a molecular weight of 366.93 g/mol, XLogP of 3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140594823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).