(2S)-2-(2,3-dihydroindol-1-yl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one

C18H22N4O3 — CID 129326631

IUPAC(2S)-2-(2,3-dihydroindol-1-yl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1noc([C@H]2C[C@H](O)CN2C(=O)[C@H](C)N2CCc3ccccc32)n1
InChIInChI=1S/C18H22N4O3/c1-11(21-8-7-13-5-3-4-6-15(13)21)18(24)22-10-14(23)9-16(22)17-19-12(2)20-25-17/h3-6,11,14,16,23H,7-10H2,1-2H3/t11-,14-,16+/m0/s1
InChIKeyLWFKGUYNLIUIRL-HZUKXOBISA-N
MW342.40 g/mol
LogP1.46
Rot. Bonds3

About (2S)-2-(2,3-dihydroindol-1-yl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one

(2S)-2-(2,3-dihydroindol-1-yl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 129326631) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydroindol-1-yl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydroindol-1-yl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID129326631
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name(2S)-2-(2,3-dihydroindol-1-yl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
SMILESCc1noc([C@H]2C[C@H](O)CN2C(=O)[C@H](C)N2CCc3ccccc32)n1
InChIInChI=1S/C18H22N4O3/c1-11(21-8-7-13-5-3-4-6-15(13)21)18(24)22-10-14(23)9-16(22)17-19-12(2)20-25-17/h3-6,11,14,16,23H,7-10H2,1-2H3/t11-,14-,16+/m0/s1
InChIKeyLWFKGUYNLIUIRL-HZUKXOBISA-N
XLogP1.46
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-cyclopropyl-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 129473001
1-benzothiophen-3-yl-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 129004452
1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-[(1S,2R)-2-phenylcyclopropyl]ethanone
CID 129344895
(3-chloro-5-fluorophenyl)-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 128967890
(3R,5R)-5-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]pyrrolidin-3-ol
CID 129331753
(2R,4R)-N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
CID 129005977
(2R)-2-(2,3-dihydroindol-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 9432295
1-(2,3-dihydroindol-1-yl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]ethanone;oxalic acid
CID 71783895
(3R)-3-(2,4-difluorophenyl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 129325804
(2S)-2-(2,3-dihydroindol-1-yl)-1-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]propan-1-one
CID 129326095
(E)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(4-methylphenyl)but-3-en-1-one
CID 128966039
6-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]-2-(2-methylpropyl)-4,5-dihydropyridazin-3-one
CID 129002984

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydroindol-1-yl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(2,3-dihydroindol-1-yl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one (CID 129326631) is (2S)-2-(2,3-dihydroindol-1-yl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(2,3-dihydroindol-1-yl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(2,3-dihydroindol-1-yl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one is Cc1noc([C@H]2C[C@H](O)CN2C(=O)[C@H](C)N2CCc3ccccc32)n1.
What is the InChIKey of (2S)-2-(2,3-dihydroindol-1-yl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is LWFKGUYNLIUIRL-HZUKXOBISA-N. The full InChI is InChI=1S/C18H22N4O3/c1-11(21-8-7-13-5-3-4-6-15(13)21)18(24)22-10-14(23)9-16(22)17-19-12(2)20-25-17/h3-6,11,14,16,23H,7-10H2,1-2H3/t11-,14-,16+/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydroindol-1-yl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one?
(2S)-2-(2,3-dihydroindol-1-yl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 342.40 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydroindol-1-yl)-1-[(2R,4S)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 129326631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).