[(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(1-methylindol-4-yl)methanone

C21H31N3O3 — CID 133109393

IUPAC[(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(1-methylindol-4-yl)methanone
SMILESCOCCN(C)C[C@@H]1C[C@@H](CO)CN(C(=O)c2cccc3c2ccn3C)C1
InChIInChI=1S/C21H31N3O3/c1-22(9-10-27-3)12-16-11-17(15-25)14-24(13-16)21(26)19-5-4-6-20-18(19)7-8-23(20)2/h4-8,16-17,25H,9-15H2,1-3H3/t16-,17+/m0/s1
InChIKeyJVMBQULYKXVSOJ-DLBZAZTESA-N
MW373.50 g/mol
LogP1.83
Rot. Bonds7

About [(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(1-methylindol-4-yl)methanone

[(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(1-methylindol-4-yl)methanone (PubChem CID 133109393) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is [(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(1-methylindol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(1-methylindol-4-yl)methanone
PubChem CID133109393
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name[(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(1-methylindol-4-yl)methanone
SMILESCOCCN(C)C[C@@H]1C[C@@H](CO)CN(C(=O)c2cccc3c2ccn3C)C1
InChIInChI=1S/C21H31N3O3/c1-22(9-10-27-3)12-16-11-17(15-25)14-24(13-16)21(26)19-5-4-6-20-18(19)7-8-23(20)2/h4-8,16-17,25H,9-15H2,1-3H3/t16-,17+/m0/s1
InChIKeyJVMBQULYKXVSOJ-DLBZAZTESA-N
XLogP1.83
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(1-methylindol-4-yl)methanone?
The IUPAC name of [(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(1-methylindol-4-yl)methanone (CID 133109393) is [(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(1-methylindol-4-yl)methanone.
What is the SMILES notation for [(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(1-methylindol-4-yl)methanone?
The canonical SMILES for [(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(1-methylindol-4-yl)methanone is COCCN(C)C[C@@H]1C[C@@H](CO)CN(C(=O)c2cccc3c2ccn3C)C1.
What is the InChIKey of [(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(1-methylindol-4-yl)methanone?
The InChIKey is JVMBQULYKXVSOJ-DLBZAZTESA-N. The full InChI is InChI=1S/C21H31N3O3/c1-22(9-10-27-3)12-16-11-17(15-25)14-24(13-16)21(26)19-5-4-6-20-18(19)7-8-23(20)2/h4-8,16-17,25H,9-15H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of [(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(1-methylindol-4-yl)methanone?
[(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(1-methylindol-4-yl)methanone has a molecular weight of 373.50 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]-(1-methylindol-4-yl)methanone is sourced from PubChem (CID 133109393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).