5-(2,3-dihydro-1H-indol-6-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole

C21H22N4O3S — CID 166355554

IUPAC5-(2,3-dihydro-1H-indol-6-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(-c2noc(Cc3ccc4c(c3)NCC4)n2)cc1)N1CCCC1
InChIInChI=1S/C21H22N4O3S/c26-29(27,25-11-1-2-12-25)18-7-5-17(6-8-18)21-23-20(28-24-21)14-15-3-4-16-9-10-22-19(16)13-15/h3-8,13,22H,1-2,9-12,14H2
InChIKeyJHLQPKDCFRFLIB-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.08
Rot. Bonds5

About 5-(2,3-dihydro-1H-indol-6-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole

5-(2,3-dihydro-1H-indol-6-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole (PubChem CID 166355554) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 5-(2,3-dihydro-1H-indol-6-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2,3-dihydro-1H-indol-6-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
PubChem CID166355554
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name5-(2,3-dihydro-1H-indol-6-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
SMILESO=S(=O)(c1ccc(-c2noc(Cc3ccc4c(c3)NCC4)n2)cc1)N1CCCC1
InChIInChI=1S/C21H22N4O3S/c26-29(27,25-11-1-2-12-25)18-7-5-17(6-8-18)21-23-20(28-24-21)14-15-3-4-16-9-10-22-19(16)13-15/h3-8,13,22H,1-2,9-12,14H2
InChIKeyJHLQPKDCFRFLIB-UHFFFAOYSA-N
XLogP3.08
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075221
1-[2-fluoro-5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine
CID 166355612
5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-amine
CID 166355568
5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075347
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole
CID 167826836
N-[4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide
CID 53075358
3-(4-ethylphenyl)-5-[(4-piperidin-1-ylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
CID 60597298
4-[4-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylmorpholine
CID 53075377
5-[(3-methylphenoxy)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 46329211
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 42988742
3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole
CID 167863879
N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 90562953

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1H-indol-6-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2,3-dihydro-1H-indol-6-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole (CID 166355554) is 5-(2,3-dihydro-1H-indol-6-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2,3-dihydro-1H-indol-6-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2,3-dihydro-1H-indol-6-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole is O=S(=O)(c1ccc(-c2noc(Cc3ccc4c(c3)NCC4)n2)cc1)N1CCCC1.
What is the InChIKey of 5-(2,3-dihydro-1H-indol-6-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole?
The InChIKey is JHLQPKDCFRFLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c26-29(27,25-11-1-2-12-25)18-7-5-17(6-8-18)21-23-20(28-24-21)14-15-3-4-16-9-10-22-19(16)13-15/h3-8,13,22H,1-2,9-12,14H2.
What are the key properties of 5-(2,3-dihydro-1H-indol-6-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole?
5-(2,3-dihydro-1H-indol-6-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole has a molecular weight of 410.50 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1H-indol-6-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 166355554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).