3-(2-carboxyethyl)-4-(3-fluorophenyl)-7-nitro-1H-indole-2-carboxylic acid

C18H13FN2O6 — CID 118725804

IUPAC3-(2-carboxyethyl)-4-(3-fluorophenyl)-7-nitro-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])ccc(-c3cccc(F)c3)c12
InChIInChI=1S/C18H13FN2O6/c19-10-3-1-2-9(8-10)11-4-6-13(21(26)27)17-15(11)12(5-7-14(22)23)16(20-17)18(24)25/h1-4,6,8,20H,5,7H2,(H,22,23)(H,24,25)
InChIKeyLTRFRKYBFVOSNV-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.60
Rot. Bonds6

About 3-(2-carboxyethyl)-4-(3-fluorophenyl)-7-nitro-1H-indole-2-carboxylic acid

3-(2-carboxyethyl)-4-(3-fluorophenyl)-7-nitro-1H-indole-2-carboxylic acid (PubChem CID 118725804) has the molecular formula C18H13FN2O6 and a molecular weight of 372.31 g/mol. Its IUPAC name is 3-(2-carboxyethyl)-4-(3-fluorophenyl)-7-nitro-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-carboxyethyl)-4-(3-fluorophenyl)-7-nitro-1H-indole-2-carboxylic acid
PubChem CID118725804
Molecular FormulaC18H13FN2O6
Molecular Weight372.31 g/mol
Exact Mass372.08
IUPAC Name3-(2-carboxyethyl)-4-(3-fluorophenyl)-7-nitro-1H-indole-2-carboxylic acid
SMILESO=C(O)CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])ccc(-c3cccc(F)c3)c12
InChIInChI=1S/C18H13FN2O6/c19-10-3-1-2-9(8-10)11-4-6-13(21(26)27)17-15(11)12(5-7-14(22)23)16(20-17)18(24)25/h1-4,6,8,20H,5,7H2,(H,22,23)(H,24,25)
InChIKeyLTRFRKYBFVOSNV-UHFFFAOYSA-N
XLogP3.60
TPSA133.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.60
H-Bond Donors ≤ 53
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 3-(2-carboxyethyl)-4-(3-fluorophenyl)-7-nitro-1H-indole-2-carboxylic acid?
The IUPAC name of 3-(2-carboxyethyl)-4-(3-fluorophenyl)-7-nitro-1H-indole-2-carboxylic acid (CID 118725804) is 3-(2-carboxyethyl)-4-(3-fluorophenyl)-7-nitro-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-(2-carboxyethyl)-4-(3-fluorophenyl)-7-nitro-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-(2-carboxyethyl)-4-(3-fluorophenyl)-7-nitro-1H-indole-2-carboxylic acid is O=C(O)CCc1c(C(=O)O)[nH]c2c([N+](=O)[O-])ccc(-c3cccc(F)c3)c12.
What is the InChIKey of 3-(2-carboxyethyl)-4-(3-fluorophenyl)-7-nitro-1H-indole-2-carboxylic acid?
The InChIKey is LTRFRKYBFVOSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O6/c19-10-3-1-2-9(8-10)11-4-6-13(21(26)27)17-15(11)12(5-7-14(22)23)16(20-17)18(24)25/h1-4,6,8,20H,5,7H2,(H,22,23)(H,24,25).
What are the key properties of 3-(2-carboxyethyl)-4-(3-fluorophenyl)-7-nitro-1H-indole-2-carboxylic acid?
3-(2-carboxyethyl)-4-(3-fluorophenyl)-7-nitro-1H-indole-2-carboxylic acid has a molecular weight of 372.31 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyethyl)-4-(3-fluorophenyl)-7-nitro-1H-indole-2-carboxylic acid is sourced from PubChem (CID 118725804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).