4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]-N-methylbenzenesulfonamide

C20H21N5O3S — CID 11742355

IUPAC4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1
InChIInChI=1S/C20H21N5O3S/c1-22-29(26,27)16-5-2-13(3-6-16)10-19-24-20(28-25-19)14-4-7-18-17(11-14)15(8-9-21)12-23-18/h2-7,11-12,22-23H,8-10,21H2,1H3
InChIKeyRYTUHJYSYWUTTQ-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.22
Rot. Bonds7

About 4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]-N-methylbenzenesulfonamide

4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]-N-methylbenzenesulfonamide (PubChem CID 11742355) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]-N-methylbenzenesulfonamide
PubChem CID11742355
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1
InChIInChI=1S/C20H21N5O3S/c1-22-29(26,27)16-5-2-13(3-6-16)10-19-24-20(28-25-19)14-4-7-18-17(11-14)15(8-9-21)12-23-18/h2-7,11-12,22-23H,8-10,21H2,1H3
InChIKeyRYTUHJYSYWUTTQ-UHFFFAOYSA-N
XLogP2.22
TPSA126.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]-N-methylbenzenesulfonamide (CID 11742355) is 4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1.
What is the InChIKey of 4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]-N-methylbenzenesulfonamide?
The InChIKey is RYTUHJYSYWUTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-22-29(26,27)16-5-2-13(3-6-16)10-19-24-20(28-25-19)14-4-7-18-17(11-14)15(8-9-21)12-23-18/h2-7,11-12,22-23H,8-10,21H2,1H3.
What are the key properties of 4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]-N-methylbenzenesulfonamide?
4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]-N-methylbenzenesulfonamide has a molecular weight of 411.49 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(2-aminoethyl)-1H-indol-5-yl]-1,2,4-oxadiazol-3-yl]methyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 11742355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).