4,6-dichloro-3-[[3-(4-fluorophenyl)-2,4-dioxoimidazolidin-1-yl]methyl]-1H-indole-2-carboxylic acid

C19H12Cl2FN3O4 — CID 11102154

IUPAC4,6-dichloro-3-[[3-(4-fluorophenyl)-2,4-dioxoimidazolidin-1-yl]methyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1CN1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C19H12Cl2FN3O4/c20-9-5-13(21)16-12(17(18(27)28)23-14(16)6-9)7-24-8-15(26)25(19(24)29)11-3-1-10(22)2-4-11/h1-6,23H,7-8H2,(H,27,28)
InChIKeyXFECTYLSWQXLMX-UHFFFAOYSA-N
MW436.23 g/mol
LogP4.28
Rot. Bonds4

About 4,6-dichloro-3-[[3-(4-fluorophenyl)-2,4-dioxoimidazolidin-1-yl]methyl]-1H-indole-2-carboxylic acid

4,6-dichloro-3-[[3-(4-fluorophenyl)-2,4-dioxoimidazolidin-1-yl]methyl]-1H-indole-2-carboxylic acid (PubChem CID 11102154) has the molecular formula C19H12Cl2FN3O4 and a molecular weight of 436.23 g/mol. Its IUPAC name is 4,6-dichloro-3-[[3-(4-fluorophenyl)-2,4-dioxoimidazolidin-1-yl]methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-3-[[3-(4-fluorophenyl)-2,4-dioxoimidazolidin-1-yl]methyl]-1H-indole-2-carboxylic acid
PubChem CID11102154
Molecular FormulaC19H12Cl2FN3O4
Molecular Weight436.23 g/mol
Exact Mass435.02
IUPAC Name4,6-dichloro-3-[[3-(4-fluorophenyl)-2,4-dioxoimidazolidin-1-yl]methyl]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1CN1CC(=O)N(c2ccc(F)cc2)C1=O
InChIInChI=1S/C19H12Cl2FN3O4/c20-9-5-13(21)16-12(17(18(27)28)23-14(16)6-9)7-24-8-15(26)25(19(24)29)11-3-1-10(22)2-4-11/h1-6,23H,7-8H2,(H,27,28)
InChIKeyXFECTYLSWQXLMX-UHFFFAOYSA-N
XLogP4.28
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.23
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-[[3-(4-fluorophenyl)-2,4-dioxoimidazolidin-1-yl]methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 4,6-dichloro-3-[[3-(4-fluorophenyl)-2,4-dioxoimidazolidin-1-yl]methyl]-1H-indole-2-carboxylic acid (CID 11102154) is 4,6-dichloro-3-[[3-(4-fluorophenyl)-2,4-dioxoimidazolidin-1-yl]methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-3-[[3-(4-fluorophenyl)-2,4-dioxoimidazolidin-1-yl]methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 4,6-dichloro-3-[[3-(4-fluorophenyl)-2,4-dioxoimidazolidin-1-yl]methyl]-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2cc(Cl)cc(Cl)c2c1CN1CC(=O)N(c2ccc(F)cc2)C1=O.
What is the InChIKey of 4,6-dichloro-3-[[3-(4-fluorophenyl)-2,4-dioxoimidazolidin-1-yl]methyl]-1H-indole-2-carboxylic acid?
The InChIKey is XFECTYLSWQXLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2FN3O4/c20-9-5-13(21)16-12(17(18(27)28)23-14(16)6-9)7-24-8-15(26)25(19(24)29)11-3-1-10(22)2-4-11/h1-6,23H,7-8H2,(H,27,28).
What are the key properties of 4,6-dichloro-3-[[3-(4-fluorophenyl)-2,4-dioxoimidazolidin-1-yl]methyl]-1H-indole-2-carboxylic acid?
4,6-dichloro-3-[[3-(4-fluorophenyl)-2,4-dioxoimidazolidin-1-yl]methyl]-1H-indole-2-carboxylic acid has a molecular weight of 436.23 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-[[3-(4-fluorophenyl)-2,4-dioxoimidazolidin-1-yl]methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 11102154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).