1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one

C21H25N3O2S — CID 47058308

IUPAC1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)N1CCN(CC(=O)N2CCc3ccccc32)CC1
InChIInChI=1S/C21H25N3O2S/c25-20(6-5-17-8-14-27-16-17)23-12-10-22(11-13-23)15-21(26)24-9-7-18-3-1-2-4-19(18)24/h1-4,8,14,16H,5-7,9-13,15H2
InChIKeyMQVKDERVBWCDGE-UHFFFAOYSA-N
MW383.52 g/mol
LogP2.41
Rot. Bonds5

About 1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one

1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 47058308) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID47058308
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESO=C(CCc1ccsc1)N1CCN(CC(=O)N2CCc3ccccc32)CC1
InChIInChI=1S/C21H25N3O2S/c25-20(6-5-17-8-14-27-16-17)23-12-10-22(11-13-23)15-21(26)24-9-7-18-3-1-2-4-19(18)24/h1-4,8,14,16H,5-7,9-13,15H2
InChIKeyMQVKDERVBWCDGE-UHFFFAOYSA-N
XLogP2.41
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one with MolForge

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Related Compounds

1-(2,3-dihydroindol-1-yl)-4-[4-[1-(2-thiophen-3-ylethyl)imidazol-2-yl]piperidin-1-yl]butane-1,4-dione
CID 3860565
1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 126771965
4-amino-1-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperazin-1-yl]butan-1-one
CID 119883298
1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 86978435
N-butan-2-yl-2-[4-(3-thiophen-3-ylpropanoyl)piperazin-1-yl]acetamide
CID 134043866
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 858988
1-(2,3-dihydroindol-1-yl)-2-[4-(3-methylcyclobutanecarbonyl)piperazin-1-yl]ethanone
CID 75361771
4-amino-1-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperazin-1-yl]pentan-1-one
CID 120565523
1,4-bis(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 741114
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-3-thiophen-3-ylpropan-1-one
CID 56819347
1-(2,3-dihydroindol-1-yl)-2-(3-hydroxyazetidin-1-yl)ethanone
CID 63282171
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-3-thiophen-3-ylpropan-1-one
CID 8851941

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one (CID 47058308) is 1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one is O=C(CCc1ccsc1)N1CCN(CC(=O)N2CCc3ccccc32)CC1.
What is the InChIKey of 1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is MQVKDERVBWCDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c25-20(6-5-17-8-14-27-16-17)23-12-10-22(11-13-23)15-21(26)24-9-7-18-3-1-2-4-19(18)24/h1-4,8,14,16H,5-7,9-13,15H2.
What are the key properties of 1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one?
1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 383.52 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 47058308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).