2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-hydroxy-3-pyridinyl)methanone

C14H18N2O2 — CID 78954237

IUPAC2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-hydroxy-3-pyridinyl)methanone
SMILESO=C(c1cncc(O)c1)N1CCC2CCCCC21
InChIInChI=1S/C14H18N2O2/c17-12-7-11(8-15-9-12)14(18)16-6-5-10-3-1-2-4-13(10)16/h7-10,13,17H,1-6H2
InChIKeyIMABMHFBYWRMNH-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.19
Rot. Bonds1

About 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-hydroxy-3-pyridinyl)methanone

2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-hydroxy-3-pyridinyl)methanone (PubChem CID 78954237) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-hydroxy-3-pyridinyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-hydroxy-3-pyridinyl)methanone
PubChem CID78954237
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-hydroxy-3-pyridinyl)methanone
SMILESO=C(c1cncc(O)c1)N1CCC2CCCCC21
InChIInChI=1S/C14H18N2O2/c17-12-7-11(8-15-9-12)14(18)16-6-5-10-3-1-2-4-13(10)16/h7-10,13,17H,1-6H2
InChIKeyIMABMHFBYWRMNH-UHFFFAOYSA-N
XLogP2.19
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-hydroxy-3-pyridinyl)methanone?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-hydroxy-3-pyridinyl)methanone (CID 78954237) is 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-hydroxy-3-pyridinyl)methanone.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-hydroxy-3-pyridinyl)methanone?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-hydroxy-3-pyridinyl)methanone is O=C(c1cncc(O)c1)N1CCC2CCCCC21.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-hydroxy-3-pyridinyl)methanone?
The InChIKey is IMABMHFBYWRMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c17-12-7-11(8-15-9-12)14(18)16-6-5-10-3-1-2-4-13(10)16/h7-10,13,17H,1-6H2.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-hydroxy-3-pyridinyl)methanone?
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-hydroxy-3-pyridinyl)methanone has a molecular weight of 246.31 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-hydroxy-3-pyridinyl)methanone is sourced from PubChem (CID 78954237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).