N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide

C19H26N4O4S — CID 29136158

IUPACN-[2-(1H-indol-3-yl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
SMILESCS(=O)(=O)N1CCN(C(=O)CCC(=O)NCCc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C19H26N4O4S/c1-28(26,27)23-12-10-22(11-13-23)19(25)7-6-18(24)20-9-8-15-14-21-17-5-3-2-4-16(15)17/h2-5,14,21H,6-13H2,1H3,(H,20,24)
InChIKeyCJBYJXLXGBDHMO-UHFFFAOYSA-N
MW406.51 g/mol
LogP0.71
Rot. Bonds7

About N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide

N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide (PubChem CID 29136158) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
PubChem CID29136158
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide
SMILESCS(=O)(=O)N1CCN(C(=O)CCC(=O)NCCc2c[nH]c3ccccc23)CC1
InChIInChI=1S/C19H26N4O4S/c1-28(26,27)23-12-10-22(11-13-23)19(25)7-6-18(24)20-9-8-15-14-21-17-5-3-2-4-16(15)17/h2-5,14,21H,6-13H2,1H3,(H,20,24)
InChIKeyCJBYJXLXGBDHMO-UHFFFAOYSA-N
XLogP0.71
TPSA102.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1H-indol-3-yl)ethyl]-3-pyrrolidin-1-ylsulfonylpropanamide
CID 110342531
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
4-[2-(1H-indol-3-yl)ethylamino]-4-oxobutanoate
CID 7019224
3-(dimethylsulfamoyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 110343313
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-indole
CID 878346
3-chloro-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 588711
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 26757113
2-(4-acetylpiperazin-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-2-oxoacetamide
CID 108508463
3-(benzenesulfonamido)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 27644763
4-[2-(1H-indol-3-yl)acetyl]-N-propylpiperazine-1-sulfonamide
CID 110611345
N-[2-(1H-indol-3-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 16574540
3-[2-[(2-sulfonatosulfanylacetyl)amino]ethyl]-1H-indole
CID 3348198

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide (CID 29136158) is N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide is CS(=O)(=O)N1CCN(C(=O)CCC(=O)NCCc2c[nH]c3ccccc23)CC1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide?
The InChIKey is CJBYJXLXGBDHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-28(26,27)23-12-10-22(11-13-23)19(25)7-6-18(24)20-9-8-15-14-21-17-5-3-2-4-16(15)17/h2-5,14,21H,6-13H2,1H3,(H,20,24).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide?
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide has a molecular weight of 406.51 g/mol, XLogP of 0.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanamide is sourced from PubChem (CID 29136158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).