4-(1-methylindol-3-yl)-1-[(3S)-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one

C23H24N6O2 — CID 92566868

IUPAC4-(1-methylindol-3-yl)-1-[(3S)-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
SMILESCn1cc(CCCC(=O)N2CC[C@H](c3nc(-c4ncccn4)no3)C2)c2ccccc21
InChIInChI=1S/C23H24N6O2/c1-28-14-16(18-7-2-3-8-19(18)28)6-4-9-20(30)29-13-10-17(15-29)23-26-22(27-31-23)21-24-11-5-12-25-21/h2-3,5,7-8,11-12,14,17H,4,6,9-10,13,15H2,1H3/t17-/m0/s1
InChIKeyQDGONMLXEPUNDT-KRWDZBQOSA-N
MW416.49 g/mol
LogP3.36
Rot. Bonds6

About 4-(1-methylindol-3-yl)-1-[(3S)-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one

4-(1-methylindol-3-yl)-1-[(3S)-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one (PubChem CID 92566868) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 4-(1-methylindol-3-yl)-1-[(3S)-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1-methylindol-3-yl)-1-[(3S)-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
PubChem CID92566868
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name4-(1-methylindol-3-yl)-1-[(3S)-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
SMILESCn1cc(CCCC(=O)N2CC[C@H](c3nc(-c4ncccn4)no3)C2)c2ccccc21
InChIInChI=1S/C23H24N6O2/c1-28-14-16(18-7-2-3-8-19(18)28)6-4-9-20(30)29-13-10-17(15-29)23-26-22(27-31-23)21-24-11-5-12-25-21/h2-3,5,7-8,11-12,14,17H,4,6,9-10,13,15H2,1H3/t17-/m0/s1
InChIKeyQDGONMLXEPUNDT-KRWDZBQOSA-N
XLogP3.36
TPSA89.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1-methylindol-3-yl)-1-[3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 110235477
3-(1-methylindol-3-yl)-1-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]propan-1-one
CID 110242946
3-(1-methylindol-3-yl)-1-[(3R)-3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 92566845
1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]hexan-1-one
CID 4037944
1-[(3S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]heptan-1-one
CID 7351261
2-cyclopentyl-1-[(3R)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone
CID 92577668
1-(1,3-dihydroisoindol-2-yl)-3-(1-methylindol-3-yl)propan-1-one
CID 141396393
1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 87053047
5-(1-butylpiperidin-3-yl)-3-(1-methylindol-3-yl)-1,2,4-oxadiazole
CID 18987407
(1-methylpyrazol-3-yl)-[(3S)-3-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 92567101
3-(1-methylindol-3-yl)-5-(1-methylpiperidin-3-yl)-1,2,4-oxadiazole
CID 14810796
2-(1-methylindol-3-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 70783175

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylindol-3-yl)-1-[(3S)-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(1-methylindol-3-yl)-1-[(3S)-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one (CID 92566868) is 4-(1-methylindol-3-yl)-1-[(3S)-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1-methylindol-3-yl)-1-[(3S)-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(1-methylindol-3-yl)-1-[(3S)-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one is Cn1cc(CCCC(=O)N2CC[C@H](c3nc(-c4ncccn4)no3)C2)c2ccccc21.
What is the InChIKey of 4-(1-methylindol-3-yl)-1-[(3S)-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is QDGONMLXEPUNDT-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-28-14-16(18-7-2-3-8-19(18)28)6-4-9-20(30)29-13-10-17(15-29)23-26-22(27-31-23)21-24-11-5-12-25-21/h2-3,5,7-8,11-12,14,17H,4,6,9-10,13,15H2,1H3/t17-/m0/s1.
What are the key properties of 4-(1-methylindol-3-yl)-1-[(3S)-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one?
4-(1-methylindol-3-yl)-1-[(3S)-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 416.49 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylindol-3-yl)-1-[(3S)-3-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 92566868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).