1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one

C20H27N3O3S — CID 71701113

IUPAC1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one
SMILESCn1cc(CCC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c2ccccc21
InChIInChI=1S/C20H27N3O3S/c1-21-14-16(18-4-2-3-5-19(18)21)6-7-20(24)23-11-9-22(10-12-23)17-8-13-27(25,26)15-17/h2-5,14,17H,6-13,15H2,1H3
InChIKeyOVFRZFITXONXDW-UHFFFAOYSA-N
MW389.52 g/mol
LogP1.44
Rot. Bonds4

About 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one

1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one (PubChem CID 71701113) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one
PubChem CID71701113
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one
SMILESCn1cc(CCC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c2ccccc21
InChIInChI=1S/C20H27N3O3S/c1-21-14-16(18-4-2-3-5-19(18)21)6-7-20(24)23-11-9-22(10-12-23)17-8-13-27(25,26)15-17/h2-5,14,17H,6-13,15H2,1H3
InChIKeyOVFRZFITXONXDW-UHFFFAOYSA-N
XLogP1.44
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one with MolForge

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-(1-methylindol-3-yl)propanamide
CID 71702598
methyl 2-[1-[3-(1-methylindol-3-yl)propanoyl]piperidin-4-yl]acetate
CID 71701683
1-(1,3-dihydroisoindol-2-yl)-3-(1-methylindol-3-yl)propan-1-one
CID 141396393
2-benzylsulfanyl-1-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]ethanone
CID 8620858
1-(7-hydroxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-(1-methylindol-3-yl)propan-1-one
CID 154841457
2-(2,6-dichlorophenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 84855092
4-(1,1-dioxothiolan-3-yl)-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 24616441
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 85026741
2-(4-butylphenyl)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]ethanone
CID 60594601
1-(4-hydroxypiperidin-1-yl)-2-(1-methylindol-3-yl)ethanone
CID 96668513
1-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 95579695
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-4-(4-ethylphenyl)butane-1,4-dione
CID 78809037

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one?
The IUPAC name of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one (CID 71701113) is 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one.
What is the SMILES notation for 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one?
The canonical SMILES for 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one is Cn1cc(CCC(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c2ccccc21.
What is the InChIKey of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one?
The InChIKey is OVFRZFITXONXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-21-14-16(18-4-2-3-5-19(18)21)6-7-20(24)23-11-9-22(10-12-23)17-8-13-27(25,26)15-17/h2-5,14,17H,6-13,15H2,1H3.
What are the key properties of 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one?
1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one has a molecular weight of 389.52 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-(1-methylindol-3-yl)propan-1-one is sourced from PubChem (CID 71701113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).