1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylic acid

C16H11FN2O4 — CID 12068607

IUPAC1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylic acid
SMILESO=C(O)c1cc2cc([N+](=O)[O-])ccc2n1Cc1ccccc1F
InChIInChI=1S/C16H11FN2O4/c17-13-4-2-1-3-10(13)9-18-14-6-5-12(19(22)23)7-11(14)8-15(18)16(20)21/h1-8H,9H2,(H,20,21)
InChIKeySXGBTDSIZUOHLY-UHFFFAOYSA-N
MW314.27 g/mol
LogP3.44
Rot. Bonds4

About 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylic acid

1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylic acid (PubChem CID 12068607) has the molecular formula C16H11FN2O4 and a molecular weight of 314.27 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylic acid
PubChem CID12068607
Molecular FormulaC16H11FN2O4
Molecular Weight314.27 g/mol
Exact Mass314.07
IUPAC Name1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylic acid
SMILESO=C(O)c1cc2cc([N+](=O)[O-])ccc2n1Cc1ccccc1F
InChIInChI=1S/C16H11FN2O4/c17-13-4-2-1-3-10(13)9-18-14-6-5-12(19(22)23)7-11(14)8-15(18)16(20)21/h1-8H,9H2,(H,20,21)
InChIKeySXGBTDSIZUOHLY-UHFFFAOYSA-N
XLogP3.44
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.44
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 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylic acid?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylic acid (CID 12068607) is 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylic acid?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylic acid is O=C(O)c1cc2cc([N+](=O)[O-])ccc2n1Cc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylic acid?
The InChIKey is SXGBTDSIZUOHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O4/c17-13-4-2-1-3-10(13)9-18-14-6-5-12(19(22)23)7-11(14)8-15(18)16(20)21/h1-8H,9H2,(H,20,21).
What are the key properties of 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylic acid?
1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylic acid has a molecular weight of 314.27 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-5-nitroindole-2-carboxylic acid is sourced from PubChem (CID 12068607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).