3-(1H-indol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one

C19H21N3O3S2 — CID 2448906

IUPAC3-(1H-indol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C19H21N3O3S2/c23-18(8-7-15-14-20-17-5-2-1-4-16(15)17)21-9-11-22(12-10-21)27(24,25)19-6-3-13-26-19/h1-6,13-14,20H,7-12H2
InChIKeyBKMDXBDBHKZTCL-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.70
Rot. Bonds5

About 3-(1H-indol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one

3-(1H-indol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 2448906) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID2448906
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name3-(1H-indol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
SMILESO=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C19H21N3O3S2/c23-18(8-7-15-14-20-17-5-2-1-4-16(15)17)21-9-11-22(12-10-21)27(24,25)19-6-3-13-26-19/h1-6,13-14,20H,7-12H2
InChIKeyBKMDXBDBHKZTCL-UHFFFAOYSA-N
XLogP2.70
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Thieno(3,2-B)pyridine-2-sulfonic acid (2-oxo-1-(1H-pyrrolo(2,3-C)pyridin-2-ylmethyl)-pyrrolidin-3-YL)-amide
CID 445481
N-(pyridin-2-ylmethyl)-2-(2-thien-2-yl-1H-indol-1-yl)acetamide
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1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 45486592
1-(4-fluoro-1H-indol-3-yl)-2-[4-(thiophene-3-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 45486615
4-(1H-indol-3-yl)-N-(thiophen-2-ylmethyl)butanamide
CID 2525315
N-[2-(1H-indol-3-yl)ethyl]-5-methylthiophene-2-carboxamide
CID 2571989
N-[2-(1H-indol-3-yl)ethyl]-3-methylthiophene-2-carboxamide
CID 17453466
N-{(Z)-1-[2-(1H-Indol-3-yl)-ethylcarbamoyl]-2-thiophen-2-yl-vinyl}-4-methyl-benzamide
CID 6509573
4-(Benzo[b]thiophene-2-sulfonyl)-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-piperazin-2-one
CID 11069944
(2S)-3-(1H-indol-3-yl)-2-[(1-thiophen-2-ylsulfonylpiperidine-4-carbonyl)amino]propanoic acid
CID 16324483
3-[(S)-2-Oxo-3-(thieno[3,2-b]pyridine-2-sulfonylamino)-pyrrolidin-1-ylmethyl]-benzamidine
CID 22883585
Ac-Phe-[Orn-Pro-cha-Trp-Thi]
CID 25109748

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(1H-indol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one (CID 2448906) is 3-(1H-indol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(1H-indol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(1H-indol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one is O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of 3-(1H-indol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is BKMDXBDBHKZTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c23-18(8-7-15-14-20-17-5-2-1-4-16(15)17)21-9-11-22(12-10-21)27(24,25)19-6-3-13-26-19/h1-6,13-14,20H,7-12H2.
What are the key properties of 3-(1H-indol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one?
3-(1H-indol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 403.53 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 2448906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).