3-(1-methylindol-5-yl)-5-[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]-1,2,4-oxadiazole

C23H23N5O3 — CID 124567731

IUPAC3-(1-methylindol-5-yl)-5-[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]-1,2,4-oxadiazole
SMILESC[C@@H]1CCCCN1c1ccc(-c2nc(-c3ccc4c(ccn4C)c3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H23N5O3/c1-15-5-3-4-11-27(15)20-9-7-18(14-21(20)28(29)30)23-24-22(25-31-23)17-6-8-19-16(13-17)10-12-26(19)2/h6-10,12-15H,3-5,11H2,1-2H3/t15-/m1/s1
InChIKeyBUFMYNUIMIZENG-OAHLLOKOSA-N
MW417.47 g/mol
LogP5.18
Rot. Bonds4

About 3-(1-methylindol-5-yl)-5-[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]-1,2,4-oxadiazole

3-(1-methylindol-5-yl)-5-[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]-1,2,4-oxadiazole (PubChem CID 124567731) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-(1-methylindol-5-yl)-5-[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-methylindol-5-yl)-5-[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]-1,2,4-oxadiazole
PubChem CID124567731
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name3-(1-methylindol-5-yl)-5-[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]-1,2,4-oxadiazole
SMILESC[C@@H]1CCCCN1c1ccc(-c2nc(-c3ccc4c(ccn4C)c3)no2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H23N5O3/c1-15-5-3-4-11-27(15)20-9-7-18(14-21(20)28(29)30)23-24-22(25-31-23)17-6-8-19-16(13-17)10-12-26(19)2/h6-10,12-15H,3-5,11H2,1-2H3/t15-/m1/s1
InChIKeyBUFMYNUIMIZENG-OAHLLOKOSA-N
XLogP5.18
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1-methylindol-5-yl)-5-[3-methyl-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazole
CID 58443332
N-[2-(2-methylpiperidin-1-yl)-5-[3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methanimine oxide
CID 89191296
5-[4-[(3S)-3-methylpiperidin-1-yl]-3-nitrophenyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 92703273
5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile
CID 46829675
5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile
CID 175265204
3-(1-methylindol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 82378053
5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 46265071
5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 76685326
3-(5-fluoro-2-methoxyphenyl)-5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazole;3-(5-fluoro-2-methoxyphenyl)-5-[4-(2-methylpiperidin-1-yl)-3-nitrophenyl]-1,2,4-oxadiazole;3-(2-methoxyphenyl)-5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole;5-[4-(2-methylphenyl)-3-nitrophenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-[4-(2-methylpiperidin-1-yl)-3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole;5-(3-nitro-4-piperidin-1-ylphenyl)-3-[2-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 162259835
1-[3-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine
CID 70836752
2-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylpiperidin-1-yl)phenyl]-1,2,4-oxadiazol-3-yl]phenol
CID 174613823
5-[4-(2,5-dimethylpyrrolidin-1-yl)-3-nitrophenyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 25256482

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylindol-5-yl)-5-[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1-methylindol-5-yl)-5-[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]-1,2,4-oxadiazole (CID 124567731) is 3-(1-methylindol-5-yl)-5-[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-methylindol-5-yl)-5-[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-methylindol-5-yl)-5-[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]-1,2,4-oxadiazole is C[C@@H]1CCCCN1c1ccc(-c2nc(-c3ccc4c(ccn4C)c3)no2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(1-methylindol-5-yl)-5-[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]-1,2,4-oxadiazole?
The InChIKey is BUFMYNUIMIZENG-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-15-5-3-4-11-27(15)20-9-7-18(14-21(20)28(29)30)23-24-22(25-31-23)17-6-8-19-16(13-17)10-12-26(19)2/h6-10,12-15H,3-5,11H2,1-2H3/t15-/m1/s1.
What are the key properties of 3-(1-methylindol-5-yl)-5-[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]-1,2,4-oxadiazole?
3-(1-methylindol-5-yl)-5-[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]-1,2,4-oxadiazole has a molecular weight of 417.47 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylindol-5-yl)-5-[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 124567731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).