3-nitro-1-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]pyridin-4-one

C21H15N3O4 — CID 99630050

IUPAC3-nitro-1-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]pyridin-4-one
SMILESO=C(Cn1ccc(=O)c([N+](=O)[O-])c1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C21H15N3O4/c25-18-10-11-23(12-17(18)24(27)28)13-19(26)20-15-8-4-5-9-16(15)22-21(20)14-6-2-1-3-7-14/h1-12,22H,13H2
InChIKeySDGZYEZOHXRFAH-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.79
Rot. Bonds5

About 3-nitro-1-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]pyridin-4-one

3-nitro-1-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]pyridin-4-one (PubChem CID 99630050) has the molecular formula C21H15N3O4 and a molecular weight of 373.37 g/mol. Its IUPAC name is 3-nitro-1-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]pyridin-4-one.

Molecular Properties

Compound Name3-nitro-1-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]pyridin-4-one
PubChem CID99630050
Molecular FormulaC21H15N3O4
Molecular Weight373.37 g/mol
Exact Mass373.11
IUPAC Name3-nitro-1-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]pyridin-4-one
SMILESO=C(Cn1ccc(=O)c([N+](=O)[O-])c1)c1c(-c2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C21H15N3O4/c25-18-10-11-23(12-17(18)24(27)28)13-19(26)20-15-8-4-5-9-16(15)22-21(20)14-6-2-1-3-7-14/h1-12,22H,13H2
InChIKeySDGZYEZOHXRFAH-UHFFFAOYSA-N
XLogP3.79
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.79
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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Frequently Asked Questions

What is the IUPAC name of 3-nitro-1-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]pyridin-4-one?
The IUPAC name of 3-nitro-1-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]pyridin-4-one (CID 99630050) is 3-nitro-1-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]pyridin-4-one.
What is the SMILES notation for 3-nitro-1-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]pyridin-4-one?
The canonical SMILES for 3-nitro-1-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]pyridin-4-one is O=C(Cn1ccc(=O)c([N+](=O)[O-])c1)c1c(-c2ccccc2)[nH]c2ccccc12.
What is the InChIKey of 3-nitro-1-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]pyridin-4-one?
The InChIKey is SDGZYEZOHXRFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O4/c25-18-10-11-23(12-17(18)24(27)28)13-19(26)20-15-8-4-5-9-16(15)22-21(20)14-6-2-1-3-7-14/h1-12,22H,13H2.
What are the key properties of 3-nitro-1-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]pyridin-4-one?
3-nitro-1-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]pyridin-4-one has a molecular weight of 373.37 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-[2-oxo-2-(2-phenyl-1H-indol-3-yl)ethyl]pyridin-4-one is sourced from PubChem (CID 99630050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).