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

C21H19N3O4 — CID 102157887

IUPAC5-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCOc1ccc(C(Cc2onc(C)c2[N+](=O)[O-])c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C21H19N3O4/c1-13-21(24(25)26)20(28-23-13)11-17(14-7-9-15(27-2)10-8-14)18-12-22-19-6-4-3-5-16(18)19/h3-10,12,17,22H,11H2,1-2H3
InChIKeyDEHWIQCYZSTECW-UHFFFAOYSA-N
MW377.40 g/mol
LogP4.76
Rot. Bonds6

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

5-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole (PubChem CID 102157887) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 5-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name5-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole
PubChem CID102157887
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name5-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCOc1ccc(C(Cc2onc(C)c2[N+](=O)[O-])c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C21H19N3O4/c1-13-21(24(25)26)20(28-23-13)11-17(14-7-9-15(27-2)10-8-14)18-12-22-19-6-4-3-5-16(18)19/h3-10,12,17,22H,11H2,1-2H3
InChIKeyDEHWIQCYZSTECW-UHFFFAOYSA-N
XLogP4.76
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-nitrophenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole
CID 15984566
5-[2-(5-chloro-1H-indol-3-yl)-2-phenylethyl]-3-methyl-4-nitro-1,2-oxazole
CID 86257390
3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 24851301
N-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9113383
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 9113380
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-nitrobenzenesulfonamide
CID 30328329
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-2-(5-nitropyrazol-1-yl)acetamide
CID 138995409
3-(1H-indol-3-yl)-3-(4-methoxyphenyl)-N-methylpropan-1-amine
CID 58088410
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]benzamide
CID 46533462
N-[(2R)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 40943682
3-[bis(4-methoxyphenyl)methyl]-1H-indole
CID 4102319
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-5-methyl-1H-pyrazole-3-carboxamide
CID 60521295

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole?
The IUPAC name of 5-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole (CID 102157887) is 5-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole.
What is the SMILES notation for 5-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole?
The canonical SMILES for 5-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole is COc1ccc(C(Cc2onc(C)c2[N+](=O)[O-])c2c[nH]c3ccccc23)cc1.
What is the InChIKey of 5-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole?
The InChIKey is DEHWIQCYZSTECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-13-21(24(25)26)20(28-23-13)11-17(14-7-9-15(27-2)10-8-14)18-12-22-19-6-4-3-5-16(18)19/h3-10,12,17,22H,11H2,1-2H3.
What are the key properties of 5-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole?
5-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole has a molecular weight of 377.40 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 102157887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).