1-[(2S,3aS,7aR)-1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl]ethanone

C11H17NO — CID 146360858

IUPAC1-[(2S,3aS,7aR)-1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@@H]2CCC=C[C@@H]2N1C
InChIInChI=1S/C11H17NO/c1-8(13)11-7-9-5-3-4-6-10(9)12(11)2/h4,6,9-11H,3,5,7H2,1-2H3/t9-,10-,11-/m0/s1
InChIKeyKRMFIBGSAVMPNK-DCAQKATOSA-N
MW179.26 g/mol
LogP1.61
Rot. Bonds1

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

1-[(2S,3aS,7aR)-1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl]ethanone (PubChem CID 146360858) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-[(2S,3aS,7aR)-1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3aS,7aR)-1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl]ethanone
PubChem CID146360858
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-[(2S,3aS,7aR)-1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl]ethanone
SMILESCC(=O)[C@@H]1C[C@@H]2CCC=C[C@@H]2N1C
InChIInChI=1S/C11H17NO/c1-8(13)11-7-9-5-3-4-6-10(9)12(11)2/h4,6,9-11H,3,5,7H2,1-2H3/t9-,10-,11-/m0/s1
InChIKeyKRMFIBGSAVMPNK-DCAQKATOSA-N
XLogP1.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 134979913
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1-(2-Methyl-2-azabicyclo[2.2.1]hept-5-en-3-yl)ethanone
CID 13614144
1-(2-Azabicyclo[2.2.1]hept-5-en-3-yl)ethanone
CID 13614152
1-(1-Methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl)ethanone
CID 18740776
1-(1-methyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrol-2-yl)ethanone
CID 18740795
1-(2,3,3a,4,5,7a-hexahydro-1H-indol-2-yl)ethanone
CID 20678651
3,6,7,8-Tetramethyl-8-azabicyclo[3.2.1]oct-3-en-2-one
CID 22949082
1-(1-tert-butyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]pyrrol-2-yl)-2,2-dimethylpropan-1-one
CID 57624449
1-(1-tert-butyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrol-2-yl)-2,2-dimethylpropan-1-one
CID 57624492
1-(2-Tert-butyl-2-azabicyclo[2.2.1]hept-5-en-3-yl)-2,2-dimethylpropan-1-one
CID 58341311
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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aS,7aR)-1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl]ethanone?
The IUPAC name of 1-[(2S,3aS,7aR)-1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl]ethanone (CID 146360858) is 1-[(2S,3aS,7aR)-1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl]ethanone.
What is the SMILES notation for 1-[(2S,3aS,7aR)-1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl]ethanone?
The canonical SMILES for 1-[(2S,3aS,7aR)-1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl]ethanone is CC(=O)[C@@H]1C[C@@H]2CCC=C[C@@H]2N1C.
What is the InChIKey of 1-[(2S,3aS,7aR)-1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl]ethanone?
The InChIKey is KRMFIBGSAVMPNK-DCAQKATOSA-N. The full InChI is InChI=1S/C11H17NO/c1-8(13)11-7-9-5-3-4-6-10(9)12(11)2/h4,6,9-11H,3,5,7H2,1-2H3/t9-,10-,11-/m0/s1.
What are the key properties of 1-[(2S,3aS,7aR)-1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl]ethanone?
1-[(2S,3aS,7aR)-1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl]ethanone has a molecular weight of 179.26 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aS,7aR)-1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl]ethanone is sourced from PubChem (CID 146360858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).