5-[2-(1H-indol-3-yl)-2-(4-nitrophenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole

C20H16N4O5 — CID 15984566

IUPAC5-[2-(1H-indol-3-yl)-2-(4-nitrophenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1noc(CC(c2ccc([N+](=O)[O-])cc2)c2c[nH]c3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C20H16N4O5/c1-12-20(24(27)28)19(29-22-12)10-16(13-6-8-14(9-7-13)23(25)26)17-11-21-18-5-3-2-4-15(17)18/h2-9,11,16,21H,10H2,1H3
InChIKeyXULDZCWJYAPGPH-UHFFFAOYSA-N
MW392.37 g/mol
LogP4.66
Rot. Bonds6

About 5-[2-(1H-indol-3-yl)-2-(4-nitrophenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole

5-[2-(1H-indol-3-yl)-2-(4-nitrophenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole (PubChem CID 15984566) has the molecular formula C20H16N4O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is 5-[2-(1H-indol-3-yl)-2-(4-nitrophenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name5-[2-(1H-indol-3-yl)-2-(4-nitrophenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole
PubChem CID15984566
Molecular FormulaC20H16N4O5
Molecular Weight392.37 g/mol
Exact Mass392.11
IUPAC Name5-[2-(1H-indol-3-yl)-2-(4-nitrophenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1noc(CC(c2ccc([N+](=O)[O-])cc2)c2c[nH]c3ccccc23)c1[N+](=O)[O-]
InChIInChI=1S/C20H16N4O5/c1-12-20(24(27)28)19(29-22-12)10-16(13-6-8-14(9-7-13)23(25)26)17-11-21-18-5-3-2-4-15(17)18/h2-9,11,16,21H,10H2,1H3
InChIKeyXULDZCWJYAPGPH-UHFFFAOYSA-N
XLogP4.66
TPSA128.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 54.66
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

5-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole
CID 102157887
5-[2-(5-chloro-1H-indol-3-yl)-2-phenylethyl]-3-methyl-4-nitro-1,2-oxazole
CID 86257390
1H-indol-3-yl-(4-nitrophenyl)methanol
CID 10265008
N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-nitropyridin-2-amine
CID 46817468
3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 24851301
3-(2-nitro-1-phenylethyl)-1H-indole
CID 2740778
3-methyl-5-[(2S)-3-methyl-3-nitro-2-phenylbutyl]-4-nitro-1,2-oxazole
CID 134942360
5-[2-(1H-indol-3-yl)ethenyl]-3-methyl-4-nitro-1,2-oxazole
CID 136981416
3-(1H-indol-3-yl)-3-(4-nitrophenyl)-N-(2-pyridin-2-ylethyl)propanamide
CID 83290129
ethyl 2-cyano-3-(1H-indol-3-yl)-3-(4-nitrophenyl)propanoate
CID 102343294
1-(4-fluorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylbutan-1-one
CID 16755602
2-methyl-3-(3-methyl-4-nitro-1,2-oxazol-5-yl)propanoic acid
CID 83886237

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1H-indol-3-yl)-2-(4-nitrophenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole?
The IUPAC name of 5-[2-(1H-indol-3-yl)-2-(4-nitrophenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole (CID 15984566) is 5-[2-(1H-indol-3-yl)-2-(4-nitrophenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole.
What is the SMILES notation for 5-[2-(1H-indol-3-yl)-2-(4-nitrophenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole?
The canonical SMILES for 5-[2-(1H-indol-3-yl)-2-(4-nitrophenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole is Cc1noc(CC(c2ccc([N+](=O)[O-])cc2)c2c[nH]c3ccccc23)c1[N+](=O)[O-].
What is the InChIKey of 5-[2-(1H-indol-3-yl)-2-(4-nitrophenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole?
The InChIKey is XULDZCWJYAPGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5/c1-12-20(24(27)28)19(29-22-12)10-16(13-6-8-14(9-7-13)23(25)26)17-11-21-18-5-3-2-4-15(17)18/h2-9,11,16,21H,10H2,1H3.
What are the key properties of 5-[2-(1H-indol-3-yl)-2-(4-nitrophenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole?
5-[2-(1H-indol-3-yl)-2-(4-nitrophenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole has a molecular weight of 392.37 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1H-indol-3-yl)-2-(4-nitrophenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 15984566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).