1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(2-methyl-1H-indol-5-yl)methylamino]methyl]piperidin-2-one

C21H31N3O2 — CID 45196056

IUPAC1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(2-methyl-1H-indol-5-yl)methylamino]methyl]piperidin-2-one
SMILESCc1cc2cc(CNCC3(O)CCCN(CC(C)(C)C)C3=O)ccc2[nH]1
InChIInChI=1S/C21H31N3O2/c1-15-10-17-11-16(6-7-18(17)23-15)12-22-13-21(26)8-5-9-24(19(21)25)14-20(2,3)4/h6-7,10-11,22-23,26H,5,8-9,12-14H2,1-4H3
InChIKeyUTZPLDUGIIWVCO-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.97
Rot. Bonds5

About 1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(2-methyl-1H-indol-5-yl)methylamino]methyl]piperidin-2-one

1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(2-methyl-1H-indol-5-yl)methylamino]methyl]piperidin-2-one (PubChem CID 45196056) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(2-methyl-1H-indol-5-yl)methylamino]methyl]piperidin-2-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(2-methyl-1H-indol-5-yl)methylamino]methyl]piperidin-2-one
PubChem CID45196056
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(2-methyl-1H-indol-5-yl)methylamino]methyl]piperidin-2-one
SMILESCc1cc2cc(CNCC3(O)CCCN(CC(C)(C)C)C3=O)ccc2[nH]1
InChIInChI=1S/C21H31N3O2/c1-15-10-17-11-16(6-7-18(17)23-15)12-22-13-21(26)8-5-9-24(19(21)25)14-20(2,3)4/h6-7,10-11,22-23,26H,5,8-9,12-14H2,1-4H3
InChIKeyUTZPLDUGIIWVCO-UHFFFAOYSA-N
XLogP2.97
TPSA68.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(2-methyl-1H-indol-5-yl)methylamino]methyl]piperidin-2-one?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(2-methyl-1H-indol-5-yl)methylamino]methyl]piperidin-2-one (CID 45196056) is 1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(2-methyl-1H-indol-5-yl)methylamino]methyl]piperidin-2-one.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(2-methyl-1H-indol-5-yl)methylamino]methyl]piperidin-2-one?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(2-methyl-1H-indol-5-yl)methylamino]methyl]piperidin-2-one is Cc1cc2cc(CNCC3(O)CCCN(CC(C)(C)C)C3=O)ccc2[nH]1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(2-methyl-1H-indol-5-yl)methylamino]methyl]piperidin-2-one?
The InChIKey is UTZPLDUGIIWVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-15-10-17-11-16(6-7-18(17)23-15)12-22-13-21(26)8-5-9-24(19(21)25)14-20(2,3)4/h6-7,10-11,22-23,26H,5,8-9,12-14H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(2-methyl-1H-indol-5-yl)methylamino]methyl]piperidin-2-one?
1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(2-methyl-1H-indol-5-yl)methylamino]methyl]piperidin-2-one has a molecular weight of 357.50 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-hydroxy-3-[[(2-methyl-1H-indol-5-yl)methylamino]methyl]piperidin-2-one is sourced from PubChem (CID 45196056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).