(4-nitrophenyl) 2-(1H-indol-3-yl)acetate

C16H12N2O4 — CID 11779315

IUPAC(4-nitrophenyl) 2-(1H-indol-3-yl)acetate
SMILESO=C(Cc1c[nH]c2ccccc12)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N2O4/c19-16(22-13-7-5-12(6-8-13)18(20)21)9-11-10-17-15-4-2-1-3-14(11)15/h1-8,10,17H,9H2
InChIKeyIENNLMOTZKBUKG-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.22
Rot. Bonds4

About (4-nitrophenyl) 2-(1H-indol-3-yl)acetate

(4-nitrophenyl) 2-(1H-indol-3-yl)acetate (PubChem CID 11779315) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is (4-nitrophenyl) 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-(1H-indol-3-yl)acetate
PubChem CID11779315
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name(4-nitrophenyl) 2-(1H-indol-3-yl)acetate
SMILESO=C(Cc1c[nH]c2ccccc12)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12N2O4/c19-16(22-13-7-5-12(6-8-13)18(20)21)9-11-10-17-15-4-2-1-3-14(11)15/h1-8,10,17H,9H2
InChIKeyIENNLMOTZKBUKG-UHFFFAOYSA-N
XLogP3.22
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.22
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-(1H-indol-3-yl)acetate?
The IUPAC name of (4-nitrophenyl) 2-(1H-indol-3-yl)acetate (CID 11779315) is (4-nitrophenyl) 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for (4-nitrophenyl) 2-(1H-indol-3-yl)acetate?
The canonical SMILES for (4-nitrophenyl) 2-(1H-indol-3-yl)acetate is O=C(Cc1c[nH]c2ccccc12)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-(1H-indol-3-yl)acetate?
The InChIKey is IENNLMOTZKBUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c19-16(22-13-7-5-12(6-8-13)18(20)21)9-11-10-17-15-4-2-1-3-14(11)15/h1-8,10,17H,9H2.
What are the key properties of (4-nitrophenyl) 2-(1H-indol-3-yl)acetate?
(4-nitrophenyl) 2-(1H-indol-3-yl)acetate has a molecular weight of 296.28 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 11779315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).