5-bromo-4-chloro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid

C20H18BrClN2O2 — CID 155367282

IUPAC5-bromo-4-chloro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid
SMILESO=C(O)c1c(N2CCCCC2)c2c(Cl)c(Br)ccc2n1-c1ccccc1
InChIInChI=1S/C20H18BrClN2O2/c21-14-9-10-15-16(17(14)22)18(23-11-5-2-6-12-23)19(20(25)26)24(15)13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2,(H,25,26)
InChIKeyPSUQKNCMUWFEOA-UHFFFAOYSA-N
MW433.73 g/mol
LogP5.73
Rot. Bonds3

About 5-bromo-4-chloro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid

5-bromo-4-chloro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid (PubChem CID 155367282) has the molecular formula C20H18BrClN2O2 and a molecular weight of 433.73 g/mol. Its IUPAC name is 5-bromo-4-chloro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-chloro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid
PubChem CID155367282
Molecular FormulaC20H18BrClN2O2
Molecular Weight433.73 g/mol
Exact Mass432.02
IUPAC Name5-bromo-4-chloro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid
SMILESO=C(O)c1c(N2CCCCC2)c2c(Cl)c(Br)ccc2n1-c1ccccc1
InChIInChI=1S/C20H18BrClN2O2/c21-14-9-10-15-16(17(14)22)18(23-11-5-2-6-12-23)19(20(25)26)24(15)13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2,(H,25,26)
InChIKeyPSUQKNCMUWFEOA-UHFFFAOYSA-N
XLogP5.73
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.73
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid?
The IUPAC name of 5-bromo-4-chloro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid (CID 155367282) is 5-bromo-4-chloro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid.
What is the SMILES notation for 5-bromo-4-chloro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid?
The canonical SMILES for 5-bromo-4-chloro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid is O=C(O)c1c(N2CCCCC2)c2c(Cl)c(Br)ccc2n1-c1ccccc1.
What is the InChIKey of 5-bromo-4-chloro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid?
The InChIKey is PSUQKNCMUWFEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN2O2/c21-14-9-10-15-16(17(14)22)18(23-11-5-2-6-12-23)19(20(25)26)24(15)13-7-3-1-4-8-13/h1,3-4,7-10H,2,5-6,11-12H2,(H,25,26).
What are the key properties of 5-bromo-4-chloro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid?
5-bromo-4-chloro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid has a molecular weight of 433.73 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-1-phenyl-3-piperidin-1-ylindole-2-carboxylic acid is sourced from PubChem (CID 155367282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).