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

C15H31NO2 — CID 157037935

IUPACethane;1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
SMILESCC.CC.CC(=O)N1C(CO)CC2CCCCC21
InChIInChI=1S/C11H19NO2.2C2H6/c1-8(14)12-10(7-13)6-9-4-2-3-5-11(9)12;2*1-2/h9-11,13H,2-7H2,1H3;2*1-2H3
InChIKeyVBTVOBWRALLGDC-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.21
Rot. Bonds1

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

ethane;1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone (PubChem CID 157037935) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is ethane;1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
PubChem CID157037935
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Nameethane;1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
SMILESCC.CC.CC(=O)N1C(CO)CC2CCCCC21
InChIInChI=1S/C11H19NO2.2C2H6/c1-8(14)12-10(7-13)6-9-4-2-3-5-11(9)12;2*1-2/h9-11,13H,2-7H2,1H3;2*1-2H3
InChIKeyVBTVOBWRALLGDC-UHFFFAOYSA-N
XLogP3.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

trifluoromethyl (2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 134966129
1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2,2-trifluoroethanone
CID 135059588
1-[(3R,3aR,7S,7aS)-7-hydroxy-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
CID 102229459
[1-tert-butoxycarbonyl-(2S)-octahydroindolyl]methanol
CID 20737787
Tert-butyl 2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 23512401
CID 58907291
CID 58907291
tert-butyl (2S,3aS,7aS)-2-(hydroxymethyl)-octahydro-1H-indole-1-carboxylate
CID 69151083
Methyl 7-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 89843992
tert-butyl (2R,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 91122091
tert-butyl (3aR,7aR)-2-(dihydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 135179455
(2S,5R)-2-cyclohexyl-5-(hydroxymethyl)pyrrolidine-1-carboxylic acid
CID 138487412
(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid
CID 138595722

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone?
The IUPAC name of ethane;1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone (CID 157037935) is ethane;1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone.
What is the SMILES notation for ethane;1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone?
The canonical SMILES for ethane;1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone is CC.CC.CC(=O)N1C(CO)CC2CCCCC21.
What is the InChIKey of ethane;1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone?
The InChIKey is VBTVOBWRALLGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2.2C2H6/c1-8(14)12-10(7-13)6-9-4-2-3-5-11(9)12;2*1-2/h9-11,13H,2-7H2,1H3;2*1-2H3.
What are the key properties of ethane;1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone?
ethane;1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone has a molecular weight of 257.42 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone is sourced from PubChem (CID 157037935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).