(3R,5S)-1-[(1-methylindol-3-yl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

C22H21N5O4 — CID 26744347

IUPAC(3R,5S)-1-[(1-methylindol-3-yl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCn1cc(CN2C[C@H](O)C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)c2ccccc21
InChIInChI=1S/C22H21N5O4/c1-25-11-15(18-7-2-3-8-19(18)25)12-26-13-17(28)10-20(26)22-23-21(24-31-22)14-5-4-6-16(9-14)27(29)30/h2-9,11,17,20,28H,10,12-13H2,1H3/t17-,20+/m1/s1
InChIKeyFTNPTCBBWHVABB-XLIONFOSSA-N
MW419.44 g/mol
LogP3.44
Rot. Bonds5

About (3R,5S)-1-[(1-methylindol-3-yl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

(3R,5S)-1-[(1-methylindol-3-yl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (PubChem CID 26744347) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is (3R,5S)-1-[(1-methylindol-3-yl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-[(1-methylindol-3-yl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
PubChem CID26744347
Molecular FormulaC22H21N5O4
Molecular Weight419.44 g/mol
Exact Mass419.16
IUPAC Name(3R,5S)-1-[(1-methylindol-3-yl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
SMILESCn1cc(CN2C[C@H](O)C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)c2ccccc21
InChIInChI=1S/C22H21N5O4/c1-25-11-15(18-7-2-3-8-19(18)25)12-26-13-17(28)10-20(26)22-23-21(24-31-22)14-5-4-6-16(9-14)27(29)30/h2-9,11,17,20,28H,10,12-13H2,1H3/t17-,20+/m1/s1
InChIKeyFTNPTCBBWHVABB-XLIONFOSSA-N
XLogP3.44
TPSA110.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

(3R,5S)-1-[(4-methylphenyl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 26744337
(3R,5S)-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 26744415
(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(2-hydroxyphenyl)methyl]pyrrolidin-3-ol
CID 163121104
(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-3-ol
CID 163162555
(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-nitrophenyl)methyl]pyrrolidin-3-ol
CID 26744158
(3R,5S)-5-[3-[3-[hydroxy(oxido)amino]phenyl]-1,2,4-oxadiazol-5-yl]-1-(1H-indol-3-ylmethyl)pyrrolidin-3-ol
CID 163144954
1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506570
5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol
CID 74506554
1-[(2-hydroxyphenyl)methyl]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506843
5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(thiophen-2-ylmethyl)pyrrolidin-3-ol
CID 74506797
N-hydroxy-4-[[(2R,4R)-4-hydroxy-2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
CID 163157870
(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-ol
CID 26744429

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[(1-methylindol-3-yl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-1-[(1-methylindol-3-yl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol (CID 26744347) is (3R,5S)-1-[(1-methylindol-3-yl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-1-[(1-methylindol-3-yl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-1-[(1-methylindol-3-yl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is Cn1cc(CN2C[C@H](O)C[C@H]2c2nc(-c3cccc([N+](=O)[O-])c3)no2)c2ccccc21.
What is the InChIKey of (3R,5S)-1-[(1-methylindol-3-yl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
The InChIKey is FTNPTCBBWHVABB-XLIONFOSSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-25-11-15(18-7-2-3-8-19(18)25)12-26-13-17(28)10-20(26)22-23-21(24-31-22)14-5-4-6-16(9-14)27(29)30/h2-9,11,17,20,28H,10,12-13H2,1H3/t17-,20+/m1/s1.
What are the key properties of (3R,5S)-1-[(1-methylindol-3-yl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol?
(3R,5S)-1-[(1-methylindol-3-yl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol has a molecular weight of 419.44 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[(1-methylindol-3-yl)methyl]-5-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 26744347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).