1-benzyl-4-chloro-5-fluoro-3-piperidin-1-ylindole-2-carboxylic acid

C21H20ClFN2O2 — CID 155377024

IUPAC1-benzyl-4-chloro-5-fluoro-3-piperidin-1-ylindole-2-carboxylic acid
SMILESO=C(O)c1c(N2CCCCC2)c2c(Cl)c(F)ccc2n1Cc1ccccc1
InChIInChI=1S/C21H20ClFN2O2/c22-18-15(23)9-10-16-17(18)19(24-11-5-2-6-12-24)20(21(26)27)25(16)13-14-7-3-1-4-8-14/h1,3-4,7-10H,2,5-6,11-13H2,(H,26,27)
InChIKeyCPYZIGUOCAXCNP-UHFFFAOYSA-N
MW386.85 g/mol
LogP5.17
Rot. Bonds4

About 1-benzyl-4-chloro-5-fluoro-3-piperidin-1-ylindole-2-carboxylic acid

1-benzyl-4-chloro-5-fluoro-3-piperidin-1-ylindole-2-carboxylic acid (PubChem CID 155377024) has the molecular formula C21H20ClFN2O2 and a molecular weight of 386.85 g/mol. Its IUPAC name is 1-benzyl-4-chloro-5-fluoro-3-piperidin-1-ylindole-2-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-chloro-5-fluoro-3-piperidin-1-ylindole-2-carboxylic acid
PubChem CID155377024
Molecular FormulaC21H20ClFN2O2
Molecular Weight386.85 g/mol
Exact Mass386.12
IUPAC Name1-benzyl-4-chloro-5-fluoro-3-piperidin-1-ylindole-2-carboxylic acid
SMILESO=C(O)c1c(N2CCCCC2)c2c(Cl)c(F)ccc2n1Cc1ccccc1
InChIInChI=1S/C21H20ClFN2O2/c22-18-15(23)9-10-16-17(18)19(24-11-5-2-6-12-24)20(21(26)27)25(16)13-14-7-3-1-4-8-14/h1,3-4,7-10H,2,5-6,11-13H2,(H,26,27)
InChIKeyCPYZIGUOCAXCNP-UHFFFAOYSA-N
XLogP5.17
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.85
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-chloro-5-fluoro-3-piperidin-1-ylindole-2-carboxylic acid?
The IUPAC name of 1-benzyl-4-chloro-5-fluoro-3-piperidin-1-ylindole-2-carboxylic acid (CID 155377024) is 1-benzyl-4-chloro-5-fluoro-3-piperidin-1-ylindole-2-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-chloro-5-fluoro-3-piperidin-1-ylindole-2-carboxylic acid?
The canonical SMILES for 1-benzyl-4-chloro-5-fluoro-3-piperidin-1-ylindole-2-carboxylic acid is O=C(O)c1c(N2CCCCC2)c2c(Cl)c(F)ccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-4-chloro-5-fluoro-3-piperidin-1-ylindole-2-carboxylic acid?
The InChIKey is CPYZIGUOCAXCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O2/c22-18-15(23)9-10-16-17(18)19(24-11-5-2-6-12-24)20(21(26)27)25(16)13-14-7-3-1-4-8-14/h1,3-4,7-10H,2,5-6,11-13H2,(H,26,27).
What are the key properties of 1-benzyl-4-chloro-5-fluoro-3-piperidin-1-ylindole-2-carboxylic acid?
1-benzyl-4-chloro-5-fluoro-3-piperidin-1-ylindole-2-carboxylic acid has a molecular weight of 386.85 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-chloro-5-fluoro-3-piperidin-1-ylindole-2-carboxylic acid is sourced from PubChem (CID 155377024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).