3-[6-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole

C22H27N5OS — CID 135431618

IUPAC3-[6-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole
SMILESCCN1CCN(CCCOc2ccc3cc(-c4n[nH]c5ccsc45)[nH]c3c2)CC1
InChIInChI=1S/C22H27N5OS/c1-2-26-8-10-27(11-9-26)7-3-12-28-17-5-4-16-14-20(23-19(16)15-17)21-22-18(24-25-21)6-13-29-22/h4-6,13-15,23H,2-3,7-12H2,1H3,(H,24,25)
InChIKeyVNXFCEKVBNODTE-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.18
Rot. Bonds7

About 3-[6-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole

3-[6-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole (PubChem CID 135431618) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-[6-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole.

Molecular Properties

Compound Name3-[6-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole
PubChem CID135431618
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name3-[6-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole
SMILESCCN1CCN(CCCOc2ccc3cc(-c4n[nH]c5ccsc45)[nH]c3c2)CC1
InChIInChI=1S/C22H27N5OS/c1-2-26-8-10-27(11-9-26)7-3-12-28-17-5-4-16-14-20(23-19(16)15-17)21-22-18(24-25-21)6-13-29-22/h4-6,13-15,23H,2-3,7-12H2,1H3,(H,24,25)
InChIKeyVNXFCEKVBNODTE-UHFFFAOYSA-N
XLogP4.18
TPSA60.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-[[2-(1H-thieno[3,2-c]pyrazol-3-yl)-1H-indol-5-yl]oxy]propyl]piperidin-4-ol
CID 135489184
1-methyl-3-[6-(3-piperidin-1-ylpropoxy)-1H-indol-2-yl]thieno[3,2-c]pyrazole
CID 143017753
5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-[6-(3-piperidin-1-ylpropoxy)-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole
CID 135489256
3-[6-(4-fluoropiperidin-4-yl)-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole
CID 135545382
7-[4-(4-methylpiperazin-1-yl)butoxy]-1H-quinolin-2-one
CID 172693991
1-ethyl-4-[3-(4-methylphenoxy)propyl]piperazine
CID 170591311
1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960
2-(1,4-dihydropyrrolo[3,2-c]pyrazol-3-yl)-6-propoxy-1H-indole;4-(ethylamino)butan-1-ol
CID 143017723
6-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-indole
CID 90742823
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-3-methyl-1H-quinolin-2-one
CID 24968721
7-(4-pyrrolidin-1-ylbutoxy)-1H-quinolin-2-one
CID 175845391
2-(6-chloro-1H-indazol-3-yl)-6-(3-pyrrolidin-1-ylpropoxy)-1H-benzimidazole
CID 135820300

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole?
The IUPAC name of 3-[6-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole (CID 135431618) is 3-[6-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole.
What is the SMILES notation for 3-[6-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole?
The canonical SMILES for 3-[6-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole is CCN1CCN(CCCOc2ccc3cc(-c4n[nH]c5ccsc45)[nH]c3c2)CC1.
What is the InChIKey of 3-[6-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole?
The InChIKey is VNXFCEKVBNODTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-2-26-8-10-27(11-9-26)7-3-12-28-17-5-4-16-14-20(23-19(16)15-17)21-22-18(24-25-21)6-13-29-22/h4-6,13-15,23H,2-3,7-12H2,1H3,(H,24,25).
What are the key properties of 3-[6-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole?
3-[6-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole has a molecular weight of 409.56 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(4-ethylpiperazin-1-yl)propoxy]-1H-indol-2-yl]-1H-thieno[3,2-c]pyrazole is sourced from PubChem (CID 135431618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).