(1-methylsulfonyl-2,3-dihydroindol-5-yl)-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone

C20H20N4O4S2 — CID 95850288

IUPAC(1-methylsulfonyl-2,3-dihydroindol-5-yl)-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)N1CCc2cc(C(=O)N3CC[C@@H](c4nnc(-c5cccs5)o4)C3)ccc21
InChIInChI=1S/C20H20N4O4S2/c1-30(26,27)24-9-7-13-11-14(4-5-16(13)24)20(25)23-8-6-15(12-23)18-21-22-19(28-18)17-3-2-10-29-17/h2-5,10-11,15H,6-9,12H2,1H3/t15-/m1/s1
InChIKeyMZMNNHYBGSAFFE-OAHLLOKOSA-N
MW444.54 g/mol
LogP2.75
Rot. Bonds4

About (1-methylsulfonyl-2,3-dihydroindol-5-yl)-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone

(1-methylsulfonyl-2,3-dihydroindol-5-yl)-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 95850288) has the molecular formula C20H20N4O4S2 and a molecular weight of 444.54 g/mol. Its IUPAC name is (1-methylsulfonyl-2,3-dihydroindol-5-yl)-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-methylsulfonyl-2,3-dihydroindol-5-yl)-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID95850288
Molecular FormulaC20H20N4O4S2
Molecular Weight444.54 g/mol
Exact Mass444.09
IUPAC Name(1-methylsulfonyl-2,3-dihydroindol-5-yl)-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)N1CCc2cc(C(=O)N3CC[C@@H](c4nnc(-c5cccs5)o4)C3)ccc21
InChIInChI=1S/C20H20N4O4S2/c1-30(26,27)24-9-7-13-11-14(4-5-16(13)24)20(25)23-8-6-15(12-23)18-21-22-19(28-18)17-3-2-10-29-17/h2-5,10-11,15H,6-9,12H2,1H3/t15-/m1/s1
InChIKeyMZMNNHYBGSAFFE-OAHLLOKOSA-N
XLogP2.75
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1-methylsulfonyl-2,3-dihydroindol-5-yl)-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylsulfonyl-2,3-dihydroindol-5-yl)-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (1-methylsulfonyl-2,3-dihydroindol-5-yl)-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone (CID 95850288) is (1-methylsulfonyl-2,3-dihydroindol-5-yl)-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-methylsulfonyl-2,3-dihydroindol-5-yl)-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (1-methylsulfonyl-2,3-dihydroindol-5-yl)-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone is CS(=O)(=O)N1CCc2cc(C(=O)N3CC[C@@H](c4nnc(-c5cccs5)o4)C3)ccc21.
What is the InChIKey of (1-methylsulfonyl-2,3-dihydroindol-5-yl)-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is MZMNNHYBGSAFFE-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H20N4O4S2/c1-30(26,27)24-9-7-13-11-14(4-5-16(13)24)20(25)23-8-6-15(12-23)18-21-22-19(28-18)17-3-2-10-29-17/h2-5,10-11,15H,6-9,12H2,1H3/t15-/m1/s1.
What are the key properties of (1-methylsulfonyl-2,3-dihydroindol-5-yl)-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone?
(1-methylsulfonyl-2,3-dihydroindol-5-yl)-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 444.54 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfonyl-2,3-dihydroindol-5-yl)-[(3R)-3-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95850288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).