1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone

C19H26N2O2 — CID 97156000

IUPAC1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
SMILESCc1cc(C)c2[nH]c(C)c(CC(=O)N3CCCC[C@H]3CO)c2c1
InChIInChI=1S/C19H26N2O2/c1-12-8-13(2)19-17(9-12)16(14(3)20-19)10-18(23)21-7-5-4-6-15(21)11-22/h8-9,15,20,22H,4-7,10-11H2,1-3H3/t15-/m0/s1
InChIKeyJSMAVLKDQHDOPH-HNNXBMFYSA-N
MW314.43 g/mol
LogP3.01
Rot. Bonds3

About 1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone

1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone (PubChem CID 97156000) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
PubChem CID97156000
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
SMILESCc1cc(C)c2[nH]c(C)c(CC(=O)N3CCCC[C@H]3CO)c2c1
InChIInChI=1S/C19H26N2O2/c1-12-8-13(2)19-17(9-12)16(14(3)20-19)10-18(23)21-7-5-4-6-15(21)11-22/h8-9,15,20,22H,4-7,10-11H2,1-3H3/t15-/m0/s1
InChIKeyJSMAVLKDQHDOPH-HNNXBMFYSA-N
XLogP3.01
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3-methoxypiperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
CID 97118070
2-(2,5-dimethyl-1H-indol-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 92560101
5-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 116635867
2-(2,5-dimethylphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260901
1-[(4R)-4-hydroxy-1,2-oxazolidin-2-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone
CID 97119156
(2,4-dimethylphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421573
2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636222
2-(2,4-dimethylphenoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421409
2-(2,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636107
2-(2,6-dichlorophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 61409223
2-(2,6-dichlorophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66260583
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(7-methyl-1H-indol-3-yl)ethanone
CID 99698712

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone (CID 97156000) is 1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone is Cc1cc(C)c2[nH]c(C)c(CC(=O)N3CCCC[C@H]3CO)c2c1.
What is the InChIKey of 1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone?
The InChIKey is JSMAVLKDQHDOPH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-12-8-13(2)19-17(9-12)16(14(3)20-19)10-18(23)21-7-5-4-6-15(21)11-22/h8-9,15,20,22H,4-7,10-11H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone?
1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone has a molecular weight of 314.43 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(hydroxymethyl)piperidin-1-yl]-2-(2,5,7-trimethyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 97156000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).