5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid

C17H14N2O4 — CID 164627611

IUPAC5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc([N+](=O)[O-])ccc2n1CCc1ccccc1
InChIInChI=1S/C17H14N2O4/c20-17(21)16-11-13-10-14(19(22)23)6-7-15(13)18(16)9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,20,21)
InChIKeyAANFJMVGWPPZDX-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.49
Rot. Bonds5

About 5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid

5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid (PubChem CID 164627611) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid
PubChem CID164627611
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc([N+](=O)[O-])ccc2n1CCc1ccccc1
InChIInChI=1S/C17H14N2O4/c20-17(21)16-11-13-10-14(19(22)23)6-7-15(13)18(16)9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,20,21)
InChIKeyAANFJMVGWPPZDX-UHFFFAOYSA-N
XLogP3.49
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.49
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-nitro-1-(2-phenylethyl)indole-2-carboxylic acid?
The IUPAC name of 5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid (CID 164627611) is 5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid.
What is the SMILES notation for 5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid?
The canonical SMILES for 5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid is O=C(O)c1cc2cc([N+](=O)[O-])ccc2n1CCc1ccccc1.
What is the InChIKey of 5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid?
The InChIKey is AANFJMVGWPPZDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c20-17(21)16-11-13-10-14(19(22)23)6-7-15(13)18(16)9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,20,21).
What are the key properties of 5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid?
5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid has a molecular weight of 310.31 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1-(2-phenylethyl)indole-2-carboxylic acid is sourced from PubChem (CID 164627611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).