1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one

C18H25N3O — CID 97093757

IUPAC1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
SMILESC[C@H]1CN(C)CCN1C(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C18H25N3O/c1-14-13-20(2)10-11-21(14)18(22)9-5-6-15-12-19-17-8-4-3-7-16(15)17/h3-4,7-8,12,14,19H,5-6,9-11,13H2,1-2H3/t14-/m0/s1
InChIKeyPRQGLDNJLOLKDT-AWEZNQCLSA-N
MW299.42 g/mol
LogP2.65
Rot. Bonds4

About 1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one

1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one (PubChem CID 97093757) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is 1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one.

Molecular Properties

Compound Name1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
PubChem CID97093757
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
SMILESC[C@H]1CN(C)CCN1C(=O)CCCc1c[nH]c2ccccc12
InChIInChI=1S/C18H25N3O/c1-14-13-20(2)10-11-21(14)18(22)9-5-6-15-12-19-17-8-4-3-7-16(15)17/h3-4,7-8,12,14,19H,5-6,9-11,13H2,1-2H3/t14-/m0/s1
InChIKeyPRQGLDNJLOLKDT-AWEZNQCLSA-N
XLogP2.65
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-1-[4-(1H-indol-3-yl)butanoyl]-4-methylpiperazine-2-carboxamide
CID 124942544
(2S)-2-amino-1-(2,4-dimethylpiperazin-1-yl)-3-(1H-indol-3-yl)propan-1-one;dihydrochloride
CID 119958095
4-(1H-indol-3-yl)-1-(3-methoxypyrrolidin-1-yl)butan-1-one
CID 103536932
(2R,3S)-4-[4-(1H-indol-3-yl)butanoyl]-N,N,2,3-tetramethylpiperazine-1-sulfonamide
CID 169416860
4-acetyl-1-[4-(1H-indol-3-yl)butanoyl]-N,N-dimethylpiperazine-2-carboxamide
CID 110086516
1-[(3S)-3-aminopyrrolidin-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 94075010
4-(1H-indol-3-yl)-1-pyrrolidin-1-ylbutan-1-one
CID 18108564
4-[4-(1H-indol-3-yl)butanoyl]-N,N,1-trimethylpiperazine-2-carboxamide
CID 110086524
1-(2,5-dimethylmorpholin-4-yl)-3-(1H-indol-3-yl)propan-1-one
CID 43420925
1-[4-(1H-indol-3-yl)butanoyl]piperazine-2-carboxamide
CID 155982994
4-(1H-indol-3-yl)-1-morpholin-4-ylbutan-1-one
CID 645040
4-(1H-indol-3-yl)-1-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]butan-1-one
CID 8010073

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The IUPAC name of 1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one (CID 97093757) is 1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one.
What is the SMILES notation for 1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The canonical SMILES for 1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one is C[C@H]1CN(C)CCN1C(=O)CCCc1c[nH]c2ccccc12.
What is the InChIKey of 1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
The InChIKey is PRQGLDNJLOLKDT-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25N3O/c1-14-13-20(2)10-11-21(14)18(22)9-5-6-15-12-19-17-8-4-3-7-16(15)17/h3-4,7-8,12,14,19H,5-6,9-11,13H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one?
1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one has a molecular weight of 299.42 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,4-dimethylpiperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one is sourced from PubChem (CID 97093757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).