2-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)indole-1-carboxylic acid

C21H20N2O2 — CID 118111849

IUPAC2-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)indole-1-carboxylic acid
SMILESO=C(O)n1c(C2=CCCN(Cc3ccccc3)C2)cc2ccccc21
InChIInChI=1S/C21H20N2O2/c24-21(25)23-19-11-5-4-9-17(19)13-20(23)18-10-6-12-22(15-18)14-16-7-2-1-3-8-16/h1-5,7-11,13H,6,12,14-15H2,(H,24,25)
InChIKeyHBXSYCLBPDVLHJ-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.46
Rot. Bonds3

About 2-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)indole-1-carboxylic acid

2-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)indole-1-carboxylic acid (PubChem CID 118111849) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)indole-1-carboxylic acid.

Molecular Properties

Compound Name2-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)indole-1-carboxylic acid
PubChem CID118111849
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name2-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)indole-1-carboxylic acid
SMILESO=C(O)n1c(C2=CCCN(Cc3ccccc3)C2)cc2ccccc21
InChIInChI=1S/C21H20N2O2/c24-21(25)23-19-11-5-4-9-17(19)13-20(23)18-10-6-12-22(15-18)14-16-7-2-1-3-8-16/h1-5,7-11,13H,6,12,14-15H2,(H,24,25)
InChIKeyHBXSYCLBPDVLHJ-UHFFFAOYSA-N
XLogP4.46
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)indole-1-carboxylic acid?
The IUPAC name of 2-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)indole-1-carboxylic acid (CID 118111849) is 2-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)indole-1-carboxylic acid.
What is the SMILES notation for 2-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)indole-1-carboxylic acid?
The canonical SMILES for 2-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)indole-1-carboxylic acid is O=C(O)n1c(C2=CCCN(Cc3ccccc3)C2)cc2ccccc21.
What is the InChIKey of 2-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)indole-1-carboxylic acid?
The InChIKey is HBXSYCLBPDVLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c24-21(25)23-19-11-5-4-9-17(19)13-20(23)18-10-6-12-22(15-18)14-16-7-2-1-3-8-16/h1-5,7-11,13H,6,12,14-15H2,(H,24,25).
What are the key properties of 2-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)indole-1-carboxylic acid?
2-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)indole-1-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)indole-1-carboxylic acid is sourced from PubChem (CID 118111849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).