1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone

C11H19NO2 — CID 157037936

IUPAC1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
SMILESCC(=O)N1C(CO)CC2CCCCC21
InChIInChI=1S/C11H19NO2/c1-8(14)12-10(7-13)6-9-4-2-3-5-11(9)12/h9-11,13H,2-7H2,1H3
InChIKeyBLRMWHQDLTWNCH-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.16
Rot. Bonds1

About 1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone

1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone (PubChem CID 157037936) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
PubChem CID157037936
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
SMILESCC(=O)N1C(CO)CC2CCCCC21
InChIInChI=1S/C11H19NO2/c1-8(14)12-10(7-13)6-9-4-2-3-5-11(9)12/h9-11,13H,2-7H2,1H3
InChIKeyBLRMWHQDLTWNCH-UHFFFAOYSA-N
XLogP1.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone?
The IUPAC name of 1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone (CID 157037936) is 1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone is CC(=O)N1C(CO)CC2CCCCC21.
What is the InChIKey of 1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone?
The InChIKey is BLRMWHQDLTWNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-8(14)12-10(7-13)6-9-4-2-3-5-11(9)12/h9-11,13H,2-7H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone?
1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone has a molecular weight of 197.28 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone is sourced from PubChem (CID 157037936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).