1-(1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl)ethanone

C11H17NO — CID 18740776

IUPAC1-(1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl)ethanone
SMILESCC(=O)C1CC2CCC=CC2N1C
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
InChIKeyKRMFIBGSAVMPNK-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.61
Rot. Bonds1

About 1-(1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl)ethanone

1-(1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl)ethanone (PubChem CID 18740776) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-(1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl)ethanone.

Molecular Properties

Compound Name1-(1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl)ethanone
PubChem CID18740776
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-(1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl)ethanone
SMILESCC(=O)C1CC2CCC=CC2N1C
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
InChIKeyKRMFIBGSAVMPNK-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl)ethanone?
The IUPAC name of 1-(1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl)ethanone (CID 18740776) is 1-(1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl)ethanone.
What is the SMILES notation for 1-(1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl)ethanone?
The canonical SMILES for 1-(1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl)ethanone is CC(=O)C1CC2CCC=CC2N1C.
What is the InChIKey of 1-(1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl)ethanone?
The InChIKey is KRMFIBGSAVMPNK-UHFFFAOYSA-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.
What are the key properties of 1-(1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl)ethanone?
1-(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-(1-methyl-2,3,3a,4,5,7a-hexahydroindol-2-yl)ethanone is sourced from PubChem (CID 18740776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).