1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(1H-indol-3-yl)ethanone

C24H28N2O3 — CID 155991845

IUPAC1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESCc1ccc(OCC2(O)CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)cc1C
InChIInChI=1S/C24H28N2O3/c1-17-7-8-20(13-18(17)2)29-16-24(28)9-11-26(12-10-24)23(27)14-19-15-25-22-6-4-3-5-21(19)22/h3-8,13,15,25,28H,9-12,14,16H2,1-2H3
InChIKeyKRSLVCGIMDPGJU-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.76
Rot. Bonds5

About 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(1H-indol-3-yl)ethanone

1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(1H-indol-3-yl)ethanone (PubChem CID 155991845) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(1H-indol-3-yl)ethanone
PubChem CID155991845
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESCc1ccc(OCC2(O)CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)cc1C
InChIInChI=1S/C24H28N2O3/c1-17-7-8-20(13-18(17)2)29-16-24(28)9-11-26(12-10-24)23(27)14-19-15-25-22-6-4-3-5-21(19)22/h3-8,13,15,25,28H,9-12,14,16H2,1-2H3
InChIKeyKRSLVCGIMDPGJU-UHFFFAOYSA-N
XLogP3.76
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(1H-indol-3-yl)ethanone with MolForge

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Related Compounds

1-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 155991075
2-(1H-indol-3-yl)-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 55810440
1-[4-[2-(2,6-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 55810341
1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 113076853
2-(1H-indol-3-yl)-1-[4-[2-(3-propan-2-ylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 55810032
1-[4-[2-(1H-indol-3-yl)acetyl]piperazin-1-yl]-2-methylpropan-1-one
CID 18159897
1-[2-(1H-indol-3-yl)acetyl]piperidin-4-one
CID 28753763
2-(1H-indol-3-yl)-1-(4-phenyl-4-pyrrolidin-1-ylpiperidin-1-yl)ethanone
CID 110637911
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone
CID 155990898
2-(1H-indol-3-yl)-1-[(5R)-5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 97194736
1-(3,4-dimethylpyrrolidin-1-yl)-2-(1H-indol-3-yl)ethanone
CID 79036611
2-(1H-indol-3-yl)-1-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethanone
CID 110412445

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(1H-indol-3-yl)ethanone?
The IUPAC name of 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(1H-indol-3-yl)ethanone (CID 155991845) is 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(1H-indol-3-yl)ethanone is Cc1ccc(OCC2(O)CCN(C(=O)Cc3c[nH]c4ccccc34)CC2)cc1C.
What is the InChIKey of 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(1H-indol-3-yl)ethanone?
The InChIKey is KRSLVCGIMDPGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-17-7-8-20(13-18(17)2)29-16-24(28)9-11-26(12-10-24)23(27)14-19-15-25-22-6-4-3-5-21(19)22/h3-8,13,15,25,28H,9-12,14,16H2,1-2H3.
What are the key properties of 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(1H-indol-3-yl)ethanone?
1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(1H-indol-3-yl)ethanone has a molecular weight of 392.50 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-2-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 155991845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).