6-bromo-5-fluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid

C20H18BrFN2O2 — CID 155377036

IUPAC6-bromo-5-fluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid
SMILESO=C(O)c1c(N2CCCCC2)c2cc(F)c(Br)cc2n1-c1ccccc1
InChIInChI=1S/C20H18BrFN2O2/c21-15-12-17-14(11-16(15)22)18(23-9-5-2-6-10-23)19(20(25)26)24(17)13-7-3-1-4-8-13/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,25,26)
InChIKeyCLSCXMWHQYVBBE-UHFFFAOYSA-N
MW417.28 g/mol
LogP5.22
Rot. Bonds3

About 6-bromo-5-fluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid

6-bromo-5-fluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid (PubChem CID 155377036) has the molecular formula C20H18BrFN2O2 and a molecular weight of 417.28 g/mol. Its IUPAC name is 6-bromo-5-fluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-5-fluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid
PubChem CID155377036
Molecular FormulaC20H18BrFN2O2
Molecular Weight417.28 g/mol
Exact Mass416.05
IUPAC Name6-bromo-5-fluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid
SMILESO=C(O)c1c(N2CCCCC2)c2cc(F)c(Br)cc2n1-c1ccccc1
InChIInChI=1S/C20H18BrFN2O2/c21-15-12-17-14(11-16(15)22)18(23-9-5-2-6-10-23)19(20(25)26)24(17)13-7-3-1-4-8-13/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,25,26)
InChIKeyCLSCXMWHQYVBBE-UHFFFAOYSA-N
XLogP5.22
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.28
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid?
The IUPAC name of 6-bromo-5-fluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid (CID 155377036) is 6-bromo-5-fluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid.
What is the SMILES notation for 6-bromo-5-fluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid?
The canonical SMILES for 6-bromo-5-fluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid is O=C(O)c1c(N2CCCCC2)c2cc(F)c(Br)cc2n1-c1ccccc1.
What is the InChIKey of 6-bromo-5-fluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid?
The InChIKey is CLSCXMWHQYVBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O2/c21-15-12-17-14(11-16(15)22)18(23-9-5-2-6-10-23)19(20(25)26)24(17)13-7-3-1-4-8-13/h1,3-4,7-8,11-12H,2,5-6,9-10H2,(H,25,26).
What are the key properties of 6-bromo-5-fluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid?
6-bromo-5-fluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid has a molecular weight of 417.28 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid is sourced from PubChem (CID 155377036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).