1-[5-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropoxy]-2-methyl-1-phenylindol-3-yl]ethanone

C25H31N2O3+ — CID 2279298

IUPAC1-[5-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropoxy]-2-methyl-1-phenylindol-3-yl]ethanone
SMILESCC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC[C@@H](O)C[NH+]3CCCCC3)cc12
InChIInChI=1S/C25H30N2O3/c1-18-25(19(2)28)23-15-22(30-17-21(29)16-26-13-7-4-8-14-26)11-12-24(23)27(18)20-9-5-3-6-10-20/h3,5-6,9-12,15,21,29H,4,7-8,13-14,16-17H2,1-2H3/p+1/t21-/m0/s1
InChIKeyZWJOSWADMBBFKV-NRFANRHFSA-O
MW407.53 g/mol
LogP2.95
Rot. Bonds7

About 1-[5-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropoxy]-2-methyl-1-phenylindol-3-yl]ethanone

1-[5-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropoxy]-2-methyl-1-phenylindol-3-yl]ethanone (PubChem CID 2279298) has the molecular formula C25H31N2O3+ and a molecular weight of 407.53 g/mol. Its IUPAC name is 1-[5-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropoxy]-2-methyl-1-phenylindol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropoxy]-2-methyl-1-phenylindol-3-yl]ethanone
PubChem CID2279298
Molecular FormulaC25H31N2O3+
Molecular Weight407.53 g/mol
Exact Mass407.23
IUPAC Name1-[5-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropoxy]-2-methyl-1-phenylindol-3-yl]ethanone
SMILESCC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC[C@@H](O)C[NH+]3CCCCC3)cc12
InChIInChI=1S/C25H30N2O3/c1-18-25(19(2)28)23-15-22(30-17-21(29)16-26-13-7-4-8-14-26)11-12-24(23)27(18)20-9-5-3-6-10-20/h3,5-6,9-12,15,21,29H,4,7-8,13-14,16-17H2,1-2H3/p+1/t21-/m0/s1
InChIKeyZWJOSWADMBBFKV-NRFANRHFSA-O
XLogP2.95
TPSA55.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[5-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropoxy]-2-methyl-1-phenylindol-3-yl]ethanone with MolForge

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Related Compounds

1-[5-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-2-methyl-1-phenylindol-3-yl]ethanone
CID 2279297
1-[5-(2-hydroxy-3-morpholin-4-ylpropoxy)-2-methyl-1-phenylindol-3-yl]ethanone
CID 645048
1-(2-methyl-1-phenyl-5-propoxyindol-3-yl)ethanone
CID 46891660
1-(2-methyl-1-phenyl-5-propan-2-yloxyindol-3-yl)ethanone
CID 46891659
1-[5-[2-hydroxy-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indol-3-yl]ethanone
CID 23604789
1-[5-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-2-methyl-1-(4-methylphenyl)indol-3-yl]ethanone
CID 23604782
ethyl 5-(2-hydroxy-3-morpholin-4-ium-4-ylpropoxy)-1,2-dimethylindole-3-carboxylate
CID 3488357
1-[5-[3-(azepan-1-yl)-2-hydroxypropoxy]-1-ethyl-2-methylindol-3-yl]ethanone;hydrochloride
CID 73167582
1-[2-methyl-1-(4-methylphenyl)-5-prop-2-enoxyindol-3-yl]ethanone
CID 10403677
2-[3-acetyl-2-methyl-1-(4-methylphenyl)indol-5-yl]oxy-N-(2,5-dimethylpyrrol-1-yl)acetamide
CID 10432787
ethyl 5-[(2R)-3-(benzylamino)-2-hydroxypropoxy]-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
CID 1180098
2-[3-acetyl-1-(4-methoxyphenyl)-2-methylindol-5-yl]oxy-N-(2,5-dimethylpyrrol-1-yl)acetamide
CID 10321292

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropoxy]-2-methyl-1-phenylindol-3-yl]ethanone?
The IUPAC name of 1-[5-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropoxy]-2-methyl-1-phenylindol-3-yl]ethanone (CID 2279298) is 1-[5-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropoxy]-2-methyl-1-phenylindol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropoxy]-2-methyl-1-phenylindol-3-yl]ethanone?
The canonical SMILES for 1-[5-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropoxy]-2-methyl-1-phenylindol-3-yl]ethanone is CC(=O)c1c(C)n(-c2ccccc2)c2ccc(OC[C@@H](O)C[NH+]3CCCCC3)cc12.
What is the InChIKey of 1-[5-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropoxy]-2-methyl-1-phenylindol-3-yl]ethanone?
The InChIKey is ZWJOSWADMBBFKV-NRFANRHFSA-O. The full InChI is InChI=1S/C25H30N2O3/c1-18-25(19(2)28)23-15-22(30-17-21(29)16-26-13-7-4-8-14-26)11-12-24(23)27(18)20-9-5-3-6-10-20/h3,5-6,9-12,15,21,29H,4,7-8,13-14,16-17H2,1-2H3/p+1/t21-/m0/s1.
What are the key properties of 1-[5-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropoxy]-2-methyl-1-phenylindol-3-yl]ethanone?
1-[5-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropoxy]-2-methyl-1-phenylindol-3-yl]ethanone has a molecular weight of 407.53 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2S)-2-hydroxy-3-piperidin-1-ium-1-ylpropoxy]-2-methyl-1-phenylindol-3-yl]ethanone is sourced from PubChem (CID 2279298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).