1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-piperidin-4-ylbutan-1-one

C18H32N2O — CID 119784917

IUPAC1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-piperidin-4-ylbutan-1-one
SMILESCC(CC(=O)N1C(C)CC2CCCCC21)C1CCNCC1
InChIInChI=1S/C18H32N2O/c1-13(15-7-9-19-10-8-15)11-18(21)20-14(2)12-16-5-3-4-6-17(16)20/h13-17,19H,3-12H2,1-2H3
InChIKeyYFFVPOIQDYNYSY-UHFFFAOYSA-N
MW292.47 g/mol
LogP3.19
Rot. Bonds3

About 1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-piperidin-4-ylbutan-1-one

1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-piperidin-4-ylbutan-1-one (PubChem CID 119784917) has the molecular formula C18H32N2O and a molecular weight of 292.47 g/mol. Its IUPAC name is 1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-piperidin-4-ylbutan-1-one.

Molecular Properties

Compound Name1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-piperidin-4-ylbutan-1-one
PubChem CID119784917
Molecular FormulaC18H32N2O
Molecular Weight292.47 g/mol
Exact Mass292.25
IUPAC Name1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-piperidin-4-ylbutan-1-one
SMILESCC(CC(=O)N1C(C)CC2CCCCC21)C1CCNCC1
InChIInChI=1S/C18H32N2O/c1-13(15-7-9-19-10-8-15)11-18(21)20-14(2)12-16-5-3-4-6-17(16)20/h13-17,19H,3-12H2,1-2H3
InChIKeyYFFVPOIQDYNYSY-UHFFFAOYSA-N
XLogP3.19
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-piperidin-4-ylbutan-1-one?
The IUPAC name of 1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-piperidin-4-ylbutan-1-one (CID 119784917) is 1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-piperidin-4-ylbutan-1-one.
What is the SMILES notation for 1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-piperidin-4-ylbutan-1-one?
The canonical SMILES for 1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-piperidin-4-ylbutan-1-one is CC(CC(=O)N1C(C)CC2CCCCC21)C1CCNCC1.
What is the InChIKey of 1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-piperidin-4-ylbutan-1-one?
The InChIKey is YFFVPOIQDYNYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O/c1-13(15-7-9-19-10-8-15)11-18(21)20-14(2)12-16-5-3-4-6-17(16)20/h13-17,19H,3-12H2,1-2H3.
What are the key properties of 1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-piperidin-4-ylbutan-1-one?
1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-piperidin-4-ylbutan-1-one has a molecular weight of 292.47 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-piperidin-4-ylbutan-1-one is sourced from PubChem (CID 119784917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).