(2S)-3-acetyl-5-[(4-nitrophenyl)methyl]spiro[1,3,4-oxadiazole-2,3'-1H-indole]-2'-one

C18H14N4O5 — CID 7348383

IUPAC(2S)-3-acetyl-5-[(4-nitrophenyl)methyl]spiro[1,3,4-oxadiazole-2,3'-1H-indole]-2'-one
SMILESCC(=O)N1N=C(Cc2ccc([N+](=O)[O-])cc2)O[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C18H14N4O5/c1-11(23)21-18(14-4-2-3-5-15(14)19-17(18)24)27-16(20-21)10-12-6-8-13(9-7-12)22(25)26/h2-9H,10H2,1H3,(H,19,24)/t18-/m0/s1
InChIKeyHLXKYHYUVIUJEK-SFHVURJKSA-N
MW366.33 g/mol
LogP2.13
Rot. Bonds3

About (2S)-3-acetyl-5-[(4-nitrophenyl)methyl]spiro[1,3,4-oxadiazole-2,3'-1H-indole]-2'-one

(2S)-3-acetyl-5-[(4-nitrophenyl)methyl]spiro[1,3,4-oxadiazole-2,3'-1H-indole]-2'-one (PubChem CID 7348383) has the molecular formula C18H14N4O5 and a molecular weight of 366.33 g/mol. Its IUPAC name is (2S)-3-acetyl-5-[(4-nitrophenyl)methyl]spiro[1,3,4-oxadiazole-2,3'-1H-indole]-2'-one.

Molecular Properties

Compound Name(2S)-3-acetyl-5-[(4-nitrophenyl)methyl]spiro[1,3,4-oxadiazole-2,3'-1H-indole]-2'-one
PubChem CID7348383
Molecular FormulaC18H14N4O5
Molecular Weight366.33 g/mol
Exact Mass366.10
IUPAC Name(2S)-3-acetyl-5-[(4-nitrophenyl)methyl]spiro[1,3,4-oxadiazole-2,3'-1H-indole]-2'-one
SMILESCC(=O)N1N=C(Cc2ccc([N+](=O)[O-])cc2)O[C@@]12C(=O)Nc1ccccc12
InChIInChI=1S/C18H14N4O5/c1-11(23)21-18(14-4-2-3-5-15(14)19-17(18)24)27-16(20-21)10-12-6-8-13(9-7-12)22(25)26/h2-9H,10H2,1H3,(H,19,24)/t18-/m0/s1
InChIKeyHLXKYHYUVIUJEK-SFHVURJKSA-N
XLogP2.13
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[4-(4-acetyl-2'-oxospiro[1,3,4-oxadiazole-5,3'-1H-indole]-2-yl)phenyl] acetate
CID 5296623
4-(3-nitrophenyl)-3-phenylspiro[1,2,4-oxadiazole-5,3'-1H-indole]-2'-one
CID 10596290
(5S,10bS)-2-(4-chlorophenyl)-9-nitrospiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,3'-1H-indole]-2'-one
CID 6559302
3'-(furan-2-carbonyl)-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 44667431
1-[5-(4-fluorophenyl)-2-methyl-2-(4-nitrophenyl)-1,3,4-oxadiazol-3-yl]ethanone
CID 53052650
(1'S,2'R,3S,3'aR)-1'-(4-nitrobenzoyl)-2'-(4-propylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 98435348
(3R)-3-chloro-3-[(1S)-2-nitro-1-(4-nitrophenyl)ethyl]-1H-indol-2-one
CID 142723581
3-(3-benzyl-2-oxo-1H-indol-3-yl)-3-(4-nitrophenyl)propanal
CID 101485512
1'-(4-nitrobenzoyl)-2'-(4-pentylbenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 4979350
1-[(2R)-2-methyl-5-(3-nitrophenyl)-2-phenyl-1,3,4-oxadiazol-3-yl]ethanone
CID 92707064
(1'R,2'S,3S,3'aS)-2'-[4-(2-methylpropyl)benzoyl]-1'-(4-nitrobenzoyl)spiro[1H-indole-3,3'-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline]-2-one
CID 124823397
3'-benzoyl-1'-methyl-4'-(4-nitrophenyl)spiro[1H-indole-3,2'-pyrrolidine]-2-one
CID 44667791

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-5-[(4-nitrophenyl)methyl]spiro[1,3,4-oxadiazole-2,3'-1H-indole]-2'-one?
The IUPAC name of (2S)-3-acetyl-5-[(4-nitrophenyl)methyl]spiro[1,3,4-oxadiazole-2,3'-1H-indole]-2'-one (CID 7348383) is (2S)-3-acetyl-5-[(4-nitrophenyl)methyl]spiro[1,3,4-oxadiazole-2,3'-1H-indole]-2'-one.
What is the SMILES notation for (2S)-3-acetyl-5-[(4-nitrophenyl)methyl]spiro[1,3,4-oxadiazole-2,3'-1H-indole]-2'-one?
The canonical SMILES for (2S)-3-acetyl-5-[(4-nitrophenyl)methyl]spiro[1,3,4-oxadiazole-2,3'-1H-indole]-2'-one is CC(=O)N1N=C(Cc2ccc([N+](=O)[O-])cc2)O[C@@]12C(=O)Nc1ccccc12.
What is the InChIKey of (2S)-3-acetyl-5-[(4-nitrophenyl)methyl]spiro[1,3,4-oxadiazole-2,3'-1H-indole]-2'-one?
The InChIKey is HLXKYHYUVIUJEK-SFHVURJKSA-N. The full InChI is InChI=1S/C18H14N4O5/c1-11(23)21-18(14-4-2-3-5-15(14)19-17(18)24)27-16(20-21)10-12-6-8-13(9-7-12)22(25)26/h2-9H,10H2,1H3,(H,19,24)/t18-/m0/s1.
What are the key properties of (2S)-3-acetyl-5-[(4-nitrophenyl)methyl]spiro[1,3,4-oxadiazole-2,3'-1H-indole]-2'-one?
(2S)-3-acetyl-5-[(4-nitrophenyl)methyl]spiro[1,3,4-oxadiazole-2,3'-1H-indole]-2'-one has a molecular weight of 366.33 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-5-[(4-nitrophenyl)methyl]spiro[1,3,4-oxadiazole-2,3'-1H-indole]-2'-one is sourced from PubChem (CID 7348383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).