1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one

C21H31N3O2 — CID 163318056

IUPAC1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
SMILESCOC1(CN(C)C)CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H31N3O2/c1-23(2)16-21(26-3)11-13-24(14-12-21)20(25)10-6-7-17-15-22-19-9-5-4-8-18(17)19/h4-5,8-9,15,22H,6-7,10-14,16H2,1-3H3
InChIKeyUXYOUFALBFLJTH-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.06
Rot. Bonds7

About 1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one

1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one (PubChem CID 163318056) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
PubChem CID163318056
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
SMILESCOC1(CN(C)C)CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C21H31N3O2/c1-23(2)16-21(26-3)11-13-24(14-12-21)20(25)10-6-7-17-15-22-19-9-5-4-8-18(17)19/h4-5,8-9,15,22H,6-7,10-14,16H2,1-3H3
InChIKeyUXYOUFALBFLJTH-UHFFFAOYSA-N
XLogP3.06
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
4-(1H-indol-3-yl)-1-(3-methoxypyrrolidin-1-yl)butan-1-one
CID 103536932
1-[4-(1H-indol-3-yl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256041
4-(1H-indol-3-yl)-1-morpholin-4-ylbutan-1-one
CID 645040
1-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 97017421
ethyl 1-[4-(1H-indol-3-yl)butanoyl]piperidine-4-carboxylate
CID 35512444
9-[4-(1H-indol-3-yl)butanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56757453
1-(4-anilinopiperidin-1-yl)-4-(1H-indol-3-yl)butan-1-one
CID 47051691
1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 94075010
4-[4-(1H-indol-3-yl)butanoyl]-N,N,1-trimethylpiperazine-2-carboxamide
CID 110086524
4-(1H-indol-3-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one
CID 27040696
4-acetyl-1-[4-(1H-indol-3-yl)butanoyl]-N,N-dimethylpiperazine-2-carboxamide
CID 110086516

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The IUPAC name of 1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one (CID 163318056) is 1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The canonical SMILES for 1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one is COC1(CN(C)C)CCN(C(=O)CCCc2c[nH]c3ccccc23)CC1.
What is the InChIKey of 1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The InChIKey is UXYOUFALBFLJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-23(2)16-21(26-3)11-13-24(14-12-21)20(25)10-6-7-17-15-22-19-9-5-4-8-18(17)19/h4-5,8-9,15,22H,6-7,10-14,16H2,1-3H3.
What are the key properties of 1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one has a molecular weight of 357.50 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(dimethylamino)methyl]-4-methoxypiperidin-1-yl]-4-(1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 163318056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).