1-[(3R,3aR,7S,7aS)-7-hydroxy-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone

C11H19NO2 — CID 102229459

IUPAC1-[(3R,3aR,7S,7aS)-7-hydroxy-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
SMILESCC(=O)N1C[C@H](C)[C@H]2CCC[C@H](O)[C@H]21
InChIInChI=1S/C11H19NO2/c1-7-6-12(8(2)13)11-9(7)4-3-5-10(11)14/h7,9-11,14H,3-6H2,1-2H3/t7-,9+,10-,11-/m0/s1
InChIKeyLXVMENLHRGQMCS-VFRUTBLMSA-N
MW197.28 g/mol
LogP1.01
Rot. Bonds

About 1-[(3R,3aR,7S,7aS)-7-hydroxy-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone

1-[(3R,3aR,7S,7aS)-7-hydroxy-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone (PubChem CID 102229459) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-[(3R,3aR,7S,7aS)-7-hydroxy-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aR,7S,7aS)-7-hydroxy-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
PubChem CID102229459
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-[(3R,3aR,7S,7aS)-7-hydroxy-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
SMILESCC(=O)N1C[C@H](C)[C@H]2CCC[C@H](O)[C@H]21
InChIInChI=1S/C11H19NO2/c1-7-6-12(8(2)13)11-9(7)4-3-5-10(11)14/h7,9-11,14H,3-6H2,1-2H3/t7-,9+,10-,11-/m0/s1
InChIKeyLXVMENLHRGQMCS-VFRUTBLMSA-N
XLogP1.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methyl-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol
CID 73847346
Methyl 7-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 89843992
1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
CID 157037106
Ethane;1-[2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
CID 157037935
1-[2-(Hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
CID 157037936
1-[(3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone
CID 168240282
1-[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2-dimethylpropan-1-one
CID 168787967
1-[2-(Hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2,2-dimethylpropan-1-one
CID 168788066
Ethane;1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol
CID 168995573
tert-butyl (3aS,7R)-7-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 174321071
7-Hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylic acid
CID 176039421
(3aR,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol
CID 21827837

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,7S,7aS)-7-hydroxy-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone?
The IUPAC name of 1-[(3R,3aR,7S,7aS)-7-hydroxy-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone (CID 102229459) is 1-[(3R,3aR,7S,7aS)-7-hydroxy-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aR,7S,7aS)-7-hydroxy-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone?
The canonical SMILES for 1-[(3R,3aR,7S,7aS)-7-hydroxy-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone is CC(=O)N1C[C@H](C)[C@H]2CCC[C@H](O)[C@H]21.
What is the InChIKey of 1-[(3R,3aR,7S,7aS)-7-hydroxy-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone?
The InChIKey is LXVMENLHRGQMCS-VFRUTBLMSA-N. The full InChI is InChI=1S/C11H19NO2/c1-7-6-12(8(2)13)11-9(7)4-3-5-10(11)14/h7,9-11,14H,3-6H2,1-2H3/t7-,9+,10-,11-/m0/s1.
What are the key properties of 1-[(3R,3aR,7S,7aS)-7-hydroxy-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone?
1-[(3R,3aR,7S,7aS)-7-hydroxy-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone has a molecular weight of 197.28 g/mol, XLogP of 1.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aR,7S,7aS)-7-hydroxy-3-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]ethanone is sourced from PubChem (CID 102229459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).