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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Related Compounds

1-benzyl-5-(4-chlorophenyl)-3,6-dihydro-2H-pyridine
CID 141269608
1-benzyl-5-(3-fluorophenyl)-3,6-dihydro-2H-pyridine
CID 19095580
1-[(1-phenylindol-2-yl)methyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 139887473
2-thiophen-2-ylindole-1-carboxylic acid
CID 135007701
2-(2H-pyran-4-yl)indole-1-carboxylic acid
CID 118607870
1-benzyl-5-(fluoromethyl)-3,6-dihydro-2H-pyridine
CID 117205582
3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)phenol;(E)-4-methoxy-4-oxobut-2-enoate
CID 20502636
(4-benzylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 108987856
1-benzyl-2-oxoquinoline-3-carboxylic acid
CID 22754333
2-[1-[[3-(methoxymethyl)phenyl]methyl]-3,6-dihydro-2H-pyridin-5-yl]phenol
CID 166373046
3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-7-chloro-1H-indole
CID 168941755
1-[3-(1-benzyl-3,6-dihydro-2H-pyridin-5-yl)-5,6-dimethoxyindol-1-yl]-3,3-dimethylpent-4-yn-1-one
CID 11059524

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).