1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one

C21H25N3OS — CID 110397428

IUPAC1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESCc1[nH]c2ccccc2c1CN1CCN(C(=O)CCc2cccs2)CC1
InChIInChI=1S/C21H25N3OS/c1-16-19(18-6-2-3-7-20(18)22-16)15-23-10-12-24(13-11-23)21(25)9-8-17-5-4-14-26-17/h2-7,14,22H,8-13,15H2,1H3
InChIKeyHRWZOIJOTCASFC-UHFFFAOYSA-N
MW367.52 g/mol
LogP3.81
Rot. Bonds5

About 1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one

1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one (PubChem CID 110397428) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
PubChem CID110397428
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
SMILESCc1[nH]c2ccccc2c1CN1CCN(C(=O)CCc2cccs2)CC1
InChIInChI=1S/C21H25N3OS/c1-16-19(18-6-2-3-7-20(18)22-16)15-23-10-12-24(13-11-23)21(25)9-8-17-5-4-14-26-17/h2-7,14,22H,8-13,15H2,1H3
InChIKeyHRWZOIJOTCASFC-UHFFFAOYSA-N
XLogP3.81
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 110397400
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 78788636
1-[4-(2-oxopropyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110665574
2-(2-methyl-1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 31987168
1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 78774501
(2-methoxyphenyl)-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methanone
CID 110397387
1-(4-acetylpiperazin-1-yl)-2-(2-methyl-1H-indol-3-yl)ethanone
CID 31858024
2-(1H-indol-3-yl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 31328068
(3,4-difluorophenyl)-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]methanone
CID 110397417
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869397
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834140
1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110638111

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one (CID 110397428) is 1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one is Cc1[nH]c2ccccc2c1CN1CCN(C(=O)CCc2cccs2)CC1.
What is the InChIKey of 1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one?
The InChIKey is HRWZOIJOTCASFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-16-19(18-6-2-3-7-20(18)22-16)15-23-10-12-24(13-11-23)21(25)9-8-17-5-4-14-26-17/h2-7,14,22H,8-13,15H2,1H3.
What are the key properties of 1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one?
1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one has a molecular weight of 367.52 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methyl-1H-indol-3-yl)methyl]piperazin-1-yl]-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 110397428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).