2,3,3a,4,5,6,7,7a-octahydro-1H-indole-4,5,6-triol

C8H15NO3 — CID 85299300

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indole-4,5,6-triol
SMILESOC1CC2NCCC2C(O)C1O
InChIInChI=1S/C8H15NO3/c10-6-3-5-4(1-2-9-5)7(11)8(6)12/h4-12H,1-3H2
InChIKeyFUPUZAOGGWQTTI-UHFFFAOYSA-N
MW173.21 g/mol
LogP-1.55
Rot. Bonds

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-4,5,6-triol

2,3,3a,4,5,6,7,7a-octahydro-1H-indole-4,5,6-triol (PubChem CID 85299300) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-4,5,6-triol.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indole-4,5,6-triol
PubChem CID85299300
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indole-4,5,6-triol
SMILESOC1CC2NCCC2C(O)C1O
InChIInChI=1S/C8H15NO3/c10-6-3-5-4(1-2-9-5)7(11)8(6)12/h4-12H,1-3H2
InChIKeyFUPUZAOGGWQTTI-UHFFFAOYSA-N
XLogP-1.55
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 5-1.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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(1S,5R)-2-azabicyclo[3.2.0]heptan-6-ol;hydrochloride
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2-azabicyclo[4.1.0]heptan-5-ol;hydrochloride
CID 155894479
(1S,5S,6R)-6-fluoro-2-azabicyclo[3.2.0]heptane
CID 170917898
(3aS,4S,5R,6R,7aS)-4,5-bis(phenylmethoxy)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-6-ol
CID 102081104
(4S,4aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-4-ol
CID 22820323
(4S,4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridin-4-ol
CID 25067678
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CID 10964847
(2S,4R)-2-cyclopropylpiperidin-4-ol
CID 82651262
(1S,2R,3R,5S,6R)-8-azabicyclo[3.2.1]octane-2,3,6-triol
CID 11030102
4,6-dimethyl-1,2,3,3a,4,6,7,7a-octahydropyrano[4,3-b]pyrrole
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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-4,5,6-triol?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-4,5,6-triol (CID 85299300) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-4,5,6-triol.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-4,5,6-triol?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-4,5,6-triol is OC1CC2NCCC2C(O)C1O.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-4,5,6-triol?
The InChIKey is FUPUZAOGGWQTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c10-6-3-5-4(1-2-9-5)7(11)8(6)12/h4-12H,1-3H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-4,5,6-triol?
2,3,3a,4,5,6,7,7a-octahydro-1H-indole-4,5,6-triol has a molecular weight of 173.21 g/mol, XLogP of -1.55, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-4,5,6-triol is sourced from PubChem (CID 85299300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).