3-ethyl-1-[1-(5-methylhexan-2-yl)piperidin-4-yl]-4,5-dihydro-3H-indol-2-one

C22H36N2O — CID 68901094

IUPAC3-ethyl-1-[1-(5-methylhexan-2-yl)piperidin-4-yl]-4,5-dihydro-3H-indol-2-one
SMILESCCC1C(=O)N(C2CCN(C(C)CCC(C)C)CC2)C2=C1CCC=C2
InChIInChI=1S/C22H36N2O/c1-5-19-20-8-6-7-9-21(20)24(22(19)25)18-12-14-23(15-13-18)17(4)11-10-16(2)3/h7,9,16-19H,5-6,8,10-15H2,1-4H3
InChIKeyJTPZQINNAUXTCI-UHFFFAOYSA-N
MW344.54 g/mol
LogP4.75
Rot. Bonds6

About 3-ethyl-1-[1-(5-methylhexan-2-yl)piperidin-4-yl]-4,5-dihydro-3H-indol-2-one

3-ethyl-1-[1-(5-methylhexan-2-yl)piperidin-4-yl]-4,5-dihydro-3H-indol-2-one (PubChem CID 68901094) has the molecular formula C22H36N2O and a molecular weight of 344.54 g/mol. Its IUPAC name is 3-ethyl-1-[1-(5-methylhexan-2-yl)piperidin-4-yl]-4,5-dihydro-3H-indol-2-one.

Molecular Properties

Compound Name3-ethyl-1-[1-(5-methylhexan-2-yl)piperidin-4-yl]-4,5-dihydro-3H-indol-2-one
PubChem CID68901094
Molecular FormulaC22H36N2O
Molecular Weight344.54 g/mol
Exact Mass344.28
IUPAC Name3-ethyl-1-[1-(5-methylhexan-2-yl)piperidin-4-yl]-4,5-dihydro-3H-indol-2-one
SMILESCCC1C(=O)N(C2CCN(C(C)CCC(C)C)CC2)C2=C1CCC=C2
InChIInChI=1S/C22H36N2O/c1-5-19-20-8-6-7-9-21(20)24(22(19)25)18-12-14-23(15-13-18)17(4)11-10-16(2)3/h7,9,16-19H,5-6,8,10-15H2,1-4H3
InChIKeyJTPZQINNAUXTCI-UHFFFAOYSA-N
XLogP4.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.54
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[1-(5-methylhexan-2-yl)piperidin-4-yl]-4,5-dihydro-3H-indol-2-one?
The IUPAC name of 3-ethyl-1-[1-(5-methylhexan-2-yl)piperidin-4-yl]-4,5-dihydro-3H-indol-2-one (CID 68901094) is 3-ethyl-1-[1-(5-methylhexan-2-yl)piperidin-4-yl]-4,5-dihydro-3H-indol-2-one.
What is the SMILES notation for 3-ethyl-1-[1-(5-methylhexan-2-yl)piperidin-4-yl]-4,5-dihydro-3H-indol-2-one?
The canonical SMILES for 3-ethyl-1-[1-(5-methylhexan-2-yl)piperidin-4-yl]-4,5-dihydro-3H-indol-2-one is CCC1C(=O)N(C2CCN(C(C)CCC(C)C)CC2)C2=C1CCC=C2.
What is the InChIKey of 3-ethyl-1-[1-(5-methylhexan-2-yl)piperidin-4-yl]-4,5-dihydro-3H-indol-2-one?
The InChIKey is JTPZQINNAUXTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O/c1-5-19-20-8-6-7-9-21(20)24(22(19)25)18-12-14-23(15-13-18)17(4)11-10-16(2)3/h7,9,16-19H,5-6,8,10-15H2,1-4H3.
What are the key properties of 3-ethyl-1-[1-(5-methylhexan-2-yl)piperidin-4-yl]-4,5-dihydro-3H-indol-2-one?
3-ethyl-1-[1-(5-methylhexan-2-yl)piperidin-4-yl]-4,5-dihydro-3H-indol-2-one has a molecular weight of 344.54 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[1-(5-methylhexan-2-yl)piperidin-4-yl]-4,5-dihydro-3H-indol-2-one is sourced from PubChem (CID 68901094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).