6-hydroxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one

C11H12N2O2 — CID 162864425

IUPAC6-hydroxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one
SMILESO=C1NCCC2c3cc(O)ccc3NC12
InChIInChI=1S/C11H12N2O2/c14-6-1-2-9-8(5-6)7-3-4-12-11(15)10(7)13-9/h1-2,5,7,10,13-14H,3-4H2,(H,12,15)
InChIKeyYPWANZCXVOBHHZ-UHFFFAOYSA-N
MW204.23 g/mol
LogP0.79
Rot. Bonds

About 6-hydroxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one

6-hydroxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one (PubChem CID 162864425) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 6-hydroxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name6-hydroxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one
PubChem CID162864425
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name6-hydroxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one
SMILESO=C1NCCC2c3cc(O)ccc3NC12
InChIInChI=1S/C11H12N2O2/c14-6-1-2-9-8(5-6)7-3-4-12-11(15)10(7)13-9/h1-2,5,7,10,13-14H,3-4H2,(H,12,15)
InChIKeyYPWANZCXVOBHHZ-UHFFFAOYSA-N
XLogP0.79
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one?
The IUPAC name of 6-hydroxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one (CID 162864425) is 6-hydroxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one.
What is the SMILES notation for 6-hydroxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one?
The canonical SMILES for 6-hydroxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one is O=C1NCCC2c3cc(O)ccc3NC12.
What is the InChIKey of 6-hydroxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one?
The InChIKey is YPWANZCXVOBHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c14-6-1-2-9-8(5-6)7-3-4-12-11(15)10(7)13-9/h1-2,5,7,10,13-14H,3-4H2,(H,12,15).
What are the key properties of 6-hydroxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one?
6-hydroxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one has a molecular weight of 204.23 g/mol, XLogP of 0.79, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,3,4,4a,9,9a-hexahydropyrido[3,4-b]indol-1-one is sourced from PubChem (CID 162864425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).