1-(6-bromo-4-fluoro-1H-indole-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

C14H11BrF2N2O3 — CID 119259214

IUPAC1-(6-bromo-4-fluoro-1H-indole-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1cc2c(F)cc(Br)cc2[nH]1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H11BrF2N2O3/c15-7-3-9(16)8-5-11(18-10(8)4-7)12(20)19-2-1-14(17,6-19)13(21)22/h3-5,18H,1-2,6H2,(H,21,22)
InChIKeyVTRBLGQZLXYBCC-UHFFFAOYSA-N
MW373.15 g/mol
LogP2.71
Rot. Bonds2

About 1-(6-bromo-4-fluoro-1H-indole-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(6-bromo-4-fluoro-1H-indole-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259214) has the molecular formula C14H11BrF2N2O3 and a molecular weight of 373.15 g/mol. Its IUPAC name is 1-(6-bromo-4-fluoro-1H-indole-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-bromo-4-fluoro-1H-indole-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259214
Molecular FormulaC14H11BrF2N2O3
Molecular Weight373.15 g/mol
Exact Mass371.99
IUPAC Name1-(6-bromo-4-fluoro-1H-indole-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1cc2c(F)cc(Br)cc2[nH]1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H11BrF2N2O3/c15-7-3-9(16)8-5-11(18-10(8)4-7)12(20)19-2-1-14(17,6-19)13(21)22/h3-5,18H,1-2,6H2,(H,21,22)
InChIKeyVTRBLGQZLXYBCC-UHFFFAOYSA-N
XLogP2.71
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.15
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-4-fluoro-1H-indole-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(6-bromo-4-fluoro-1H-indole-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119259214) is 1-(6-bromo-4-fluoro-1H-indole-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-bromo-4-fluoro-1H-indole-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(6-bromo-4-fluoro-1H-indole-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is O=C(c1cc2c(F)cc(Br)cc2[nH]1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-(6-bromo-4-fluoro-1H-indole-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is VTRBLGQZLXYBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF2N2O3/c15-7-3-9(16)8-5-11(18-10(8)4-7)12(20)19-2-1-14(17,6-19)13(21)22/h3-5,18H,1-2,6H2,(H,21,22).
What are the key properties of 1-(6-bromo-4-fluoro-1H-indole-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(6-bromo-4-fluoro-1H-indole-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 373.15 g/mol, XLogP of 2.71, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-4-fluoro-1H-indole-2-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).