5-bromo-6-chloro-1-phenyl-3-(thiomorpholin-4-ylmethyl)indole-2-carboxylic acid

C20H18BrClN2O2S — CID 155367260

IUPAC5-bromo-6-chloro-1-phenyl-3-(thiomorpholin-4-ylmethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(CN2CCSCC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C20H18BrClN2O2S/c21-16-10-14-15(12-23-6-8-27-9-7-23)19(20(25)26)24(18(14)11-17(16)22)13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2,(H,25,26)
InChIKeyHJRIVPUZBWIXBG-UHFFFAOYSA-N
MW465.80 g/mol
LogP5.29
Rot. Bonds4

About 5-bromo-6-chloro-1-phenyl-3-(thiomorpholin-4-ylmethyl)indole-2-carboxylic acid

5-bromo-6-chloro-1-phenyl-3-(thiomorpholin-4-ylmethyl)indole-2-carboxylic acid (PubChem CID 155367260) has the molecular formula C20H18BrClN2O2S and a molecular weight of 465.80 g/mol. Its IUPAC name is 5-bromo-6-chloro-1-phenyl-3-(thiomorpholin-4-ylmethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-6-chloro-1-phenyl-3-(thiomorpholin-4-ylmethyl)indole-2-carboxylic acid
PubChem CID155367260
Molecular FormulaC20H18BrClN2O2S
Molecular Weight465.80 g/mol
Exact Mass464.00
IUPAC Name5-bromo-6-chloro-1-phenyl-3-(thiomorpholin-4-ylmethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(CN2CCSCC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C20H18BrClN2O2S/c21-16-10-14-15(12-23-6-8-27-9-7-23)19(20(25)26)24(18(14)11-17(16)22)13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2,(H,25,26)
InChIKeyHJRIVPUZBWIXBG-UHFFFAOYSA-N
XLogP5.29
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.80
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-1-phenyl-3-(thiomorpholin-4-ylmethyl)indole-2-carboxylic acid?
The IUPAC name of 5-bromo-6-chloro-1-phenyl-3-(thiomorpholin-4-ylmethyl)indole-2-carboxylic acid (CID 155367260) is 5-bromo-6-chloro-1-phenyl-3-(thiomorpholin-4-ylmethyl)indole-2-carboxylic acid.
What is the SMILES notation for 5-bromo-6-chloro-1-phenyl-3-(thiomorpholin-4-ylmethyl)indole-2-carboxylic acid?
The canonical SMILES for 5-bromo-6-chloro-1-phenyl-3-(thiomorpholin-4-ylmethyl)indole-2-carboxylic acid is O=C(O)c1c(CN2CCSCC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1.
What is the InChIKey of 5-bromo-6-chloro-1-phenyl-3-(thiomorpholin-4-ylmethyl)indole-2-carboxylic acid?
The InChIKey is HJRIVPUZBWIXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN2O2S/c21-16-10-14-15(12-23-6-8-27-9-7-23)19(20(25)26)24(18(14)11-17(16)22)13-4-2-1-3-5-13/h1-5,10-11H,6-9,12H2,(H,25,26).
What are the key properties of 5-bromo-6-chloro-1-phenyl-3-(thiomorpholin-4-ylmethyl)indole-2-carboxylic acid?
5-bromo-6-chloro-1-phenyl-3-(thiomorpholin-4-ylmethyl)indole-2-carboxylic acid has a molecular weight of 465.80 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-1-phenyl-3-(thiomorpholin-4-ylmethyl)indole-2-carboxylic acid is sourced from PubChem (CID 155367260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).