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

C21H20BrClN2O2 — CID 155367688

IUPAC5-bromo-6-chloro-1-phenyl-3-(piperidin-1-ylmethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(CN2CCCCC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C21H20BrClN2O2/c22-17-11-15-16(13-24-9-5-2-6-10-24)20(21(26)27)25(19(15)12-18(17)23)14-7-3-1-4-8-14/h1,3-4,7-8,11-12H,2,5-6,9-10,13H2,(H,26,27)
InChIKeyVALYCSRUTMSREU-UHFFFAOYSA-N
MW447.76 g/mol
LogP5.73
Rot. Bonds4

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

5-bromo-6-chloro-1-phenyl-3-(piperidin-1-ylmethyl)indole-2-carboxylic acid (PubChem CID 155367688) has the molecular formula C21H20BrClN2O2 and a molecular weight of 447.76 g/mol. Its IUPAC name is 5-bromo-6-chloro-1-phenyl-3-(piperidin-1-ylmethyl)indole-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-6-chloro-1-phenyl-3-(piperidin-1-ylmethyl)indole-2-carboxylic acid
PubChem CID155367688
Molecular FormulaC21H20BrClN2O2
Molecular Weight447.76 g/mol
Exact Mass446.04
IUPAC Name5-bromo-6-chloro-1-phenyl-3-(piperidin-1-ylmethyl)indole-2-carboxylic acid
SMILESO=C(O)c1c(CN2CCCCC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C21H20BrClN2O2/c22-17-11-15-16(13-24-9-5-2-6-10-24)20(21(26)27)25(19(15)12-18(17)23)14-7-3-1-4-8-14/h1,3-4,7-8,11-12H,2,5-6,9-10,13H2,(H,26,27)
InChIKeyVALYCSRUTMSREU-UHFFFAOYSA-N
XLogP5.73
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.76
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-6-chloro-1-phenyl-3-(piperidin-1-ylmethyl)indole-2-carboxylic acid?
The IUPAC name of 5-bromo-6-chloro-1-phenyl-3-(piperidin-1-ylmethyl)indole-2-carboxylic acid (CID 155367688) is 5-bromo-6-chloro-1-phenyl-3-(piperidin-1-ylmethyl)indole-2-carboxylic acid.
What is the SMILES notation for 5-bromo-6-chloro-1-phenyl-3-(piperidin-1-ylmethyl)indole-2-carboxylic acid?
The canonical SMILES for 5-bromo-6-chloro-1-phenyl-3-(piperidin-1-ylmethyl)indole-2-carboxylic acid is O=C(O)c1c(CN2CCCCC2)c2cc(Br)c(Cl)cc2n1-c1ccccc1.
What is the InChIKey of 5-bromo-6-chloro-1-phenyl-3-(piperidin-1-ylmethyl)indole-2-carboxylic acid?
The InChIKey is VALYCSRUTMSREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN2O2/c22-17-11-15-16(13-24-9-5-2-6-10-24)20(21(26)27)25(19(15)12-18(17)23)14-7-3-1-4-8-14/h1,3-4,7-8,11-12H,2,5-6,9-10,13H2,(H,26,27).
What are the key properties of 5-bromo-6-chloro-1-phenyl-3-(piperidin-1-ylmethyl)indole-2-carboxylic acid?
5-bromo-6-chloro-1-phenyl-3-(piperidin-1-ylmethyl)indole-2-carboxylic acid has a molecular weight of 447.76 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-1-phenyl-3-(piperidin-1-ylmethyl)indole-2-carboxylic acid is sourced from PubChem (CID 155367688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).