1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

C22H23N3O6S — CID 43046754

IUPAC1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCOc1ccc(-c2nnc(C(C)OC(=O)c3ccc4c(c3)CC(C)N4S(C)(=O)=O)o2)cc1
InChIInChI=1S/C22H23N3O6S/c1-13-11-17-12-16(7-10-19(17)25(13)32(4,27)28)22(26)30-14(2)20-23-24-21(31-20)15-5-8-18(29-3)9-6-15/h5-10,12-14H,11H2,1-4H3
InChIKeyPQTYVYMORYGCNH-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.37
Rot. Bonds6

About 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate

1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (PubChem CID 43046754) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.

Molecular Properties

Compound Name1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
PubChem CID43046754
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
SMILESCOc1ccc(-c2nnc(C(C)OC(=O)c3ccc4c(c3)CC(C)N4S(C)(=O)=O)o2)cc1
InChIInChI=1S/C22H23N3O6S/c1-13-11-17-12-16(7-10-19(17)25(13)32(4,27)28)22(26)30-14(2)20-23-24-21(31-20)15-5-8-18(29-3)9-6-15/h5-10,12-14H,11H2,1-4H3
InChIKeyPQTYVYMORYGCNH-UHFFFAOYSA-N
XLogP3.37
TPSA111.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 8808670
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 9290691
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 4-methylsulfanylbenzoate
CID 18202659
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 1,3-benzothiazole-6-carboxylate
CID 18201347
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 5-sulfamoylthiophene-3-carboxylate
CID 18209599
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-bromobenzoate
CID 9017371
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3-fluorobenzoate
CID 9198579
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,2-dioxo-3,4-dihydro-[1,2,4]thiadiazino[3,4-b][1,3]benzothiazole-8-carboxylate
CID 40795673
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(hydroxymethyl)benzoate
CID 8845492
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8581434
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] naphthalene-2-carboxylate
CID 9416628
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-(dimethylamino)benzoate
CID 18201208

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The IUPAC name of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate (CID 43046754) is 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate.
What is the SMILES notation for 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The canonical SMILES for 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is COc1ccc(-c2nnc(C(C)OC(=O)c3ccc4c(c3)CC(C)N4S(C)(=O)=O)o2)cc1.
What is the InChIKey of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
The InChIKey is PQTYVYMORYGCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-13-11-17-12-16(7-10-19(17)25(13)32(4,27)28)22(26)30-14(2)20-23-24-21(31-20)15-5-8-18(29-3)9-6-15/h5-10,12-14H,11H2,1-4H3.
What are the key properties of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate?
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate has a molecular weight of 457.51 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate is sourced from PubChem (CID 43046754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).