3-(1H-indol-3-yl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one

C25H29N3O3S — CID 17424227

IUPAC3-(1H-indol-3-yl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C25H29N3O3S/c29-25(12-10-21-18-26-24-8-4-3-7-23(21)24)27-13-15-28(16-14-27)32(30,31)22-11-9-19-5-1-2-6-20(19)17-22/h3-4,7-9,11,17-18,26H,1-2,5-6,10,12-16H2
InChIKeyIWTJMKLSBZXZJQ-UHFFFAOYSA-N
MW451.59 g/mol
LogP3.51
Rot. Bonds5

About 3-(1H-indol-3-yl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one

3-(1H-indol-3-yl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one (PubChem CID 17424227) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one
PubChem CID17424227
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name3-(1H-indol-3-yl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1
InChIInChI=1S/C25H29N3O3S/c29-25(12-10-21-18-26-24-8-4-3-7-23(21)24)27-13-15-28(16-14-27)32(30,31)22-11-9-19-5-1-2-6-20(19)17-22/h3-4,7-9,11,17-18,26H,1-2,5-6,10,12-16H2
InChIKeyIWTJMKLSBZXZJQ-UHFFFAOYSA-N
XLogP3.51
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one
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CID 26757113
2-(1H-indol-3-yl)-1-[4-(4-propylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 112765357
1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 8622747
3-amino-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 119270347
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 7661831
3-(1H-indol-3-yl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
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1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 8641292
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(2,3,4-trimethoxyphenyl)propan-1-one
CID 55876132
1-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 26419309
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 110365789
2-(1,2-benzoxazol-3-yl)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(1H-indol-3-yl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one (CID 17424227) is 3-(1H-indol-3-yl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1H-indol-3-yl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(1H-indol-3-yl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one is O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1.
What is the InChIKey of 3-(1H-indol-3-yl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one?
The InChIKey is IWTJMKLSBZXZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c29-25(12-10-21-18-26-24-8-4-3-7-23(21)24)27-13-15-28(16-14-27)32(30,31)22-11-9-19-5-1-2-6-20(19)17-22/h3-4,7-9,11,17-18,26H,1-2,5-6,10,12-16H2.
What are the key properties of 3-(1H-indol-3-yl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one?
3-(1H-indol-3-yl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one has a molecular weight of 451.59 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 17424227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).