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

C20H16ClN3O3 — CID 86257390

IUPAC5-[2-(5-chloro-1H-indol-3-yl)-2-phenylethyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1noc(CC(c2ccccc2)c2c[nH]c3ccc(Cl)cc23)c1[N+](=O)[O-]
InChIInChI=1S/C20H16ClN3O3/c1-12-20(24(25)26)19(27-23-12)10-15(13-5-3-2-4-6-13)17-11-22-18-8-7-14(21)9-16(17)18/h2-9,11,15,22H,10H2,1H3
InChIKeyQIGZWAZFGKCOGV-UHFFFAOYSA-N
MW381.82 g/mol
LogP5.40
Rot. Bonds5

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

5-[2-(5-chloro-1H-indol-3-yl)-2-phenylethyl]-3-methyl-4-nitro-1,2-oxazole (PubChem CID 86257390) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 5-[2-(5-chloro-1H-indol-3-yl)-2-phenylethyl]-3-methyl-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name5-[2-(5-chloro-1H-indol-3-yl)-2-phenylethyl]-3-methyl-4-nitro-1,2-oxazole
PubChem CID86257390
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name5-[2-(5-chloro-1H-indol-3-yl)-2-phenylethyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1noc(CC(c2ccccc2)c2c[nH]c3ccc(Cl)cc23)c1[N+](=O)[O-]
InChIInChI=1S/C20H16ClN3O3/c1-12-20(24(25)26)19(27-23-12)10-15(13-5-3-2-4-6-13)17-11-22-18-8-7-14(21)9-16(17)18/h2-9,11,15,22H,10H2,1H3
InChIKeyQIGZWAZFGKCOGV-UHFFFAOYSA-N
XLogP5.40
TPSA84.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.82
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-chloro-1H-indol-3-yl)-2-phenylethyl]-3-methyl-4-nitro-1,2-oxazole?
The IUPAC name of 5-[2-(5-chloro-1H-indol-3-yl)-2-phenylethyl]-3-methyl-4-nitro-1,2-oxazole (CID 86257390) is 5-[2-(5-chloro-1H-indol-3-yl)-2-phenylethyl]-3-methyl-4-nitro-1,2-oxazole.
What is the SMILES notation for 5-[2-(5-chloro-1H-indol-3-yl)-2-phenylethyl]-3-methyl-4-nitro-1,2-oxazole?
The canonical SMILES for 5-[2-(5-chloro-1H-indol-3-yl)-2-phenylethyl]-3-methyl-4-nitro-1,2-oxazole is Cc1noc(CC(c2ccccc2)c2c[nH]c3ccc(Cl)cc23)c1[N+](=O)[O-].
What is the InChIKey of 5-[2-(5-chloro-1H-indol-3-yl)-2-phenylethyl]-3-methyl-4-nitro-1,2-oxazole?
The InChIKey is QIGZWAZFGKCOGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-12-20(24(25)26)19(27-23-12)10-15(13-5-3-2-4-6-13)17-11-22-18-8-7-14(21)9-16(17)18/h2-9,11,15,22H,10H2,1H3.
What are the key properties of 5-[2-(5-chloro-1H-indol-3-yl)-2-phenylethyl]-3-methyl-4-nitro-1,2-oxazole?
5-[2-(5-chloro-1H-indol-3-yl)-2-phenylethyl]-3-methyl-4-nitro-1,2-oxazole has a molecular weight of 381.82 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-chloro-1H-indol-3-yl)-2-phenylethyl]-3-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 86257390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).