methyl 4-[(6-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzoate

C21H23N3O2 — CID 118148213

IUPACmethyl 4-[(6-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3ccc(C4CCNCC4)nc32)cc1
InChIInChI=1S/C21H23N3O2/c1-26-21(25)18-4-2-15(3-5-18)14-24-13-10-17-6-7-19(23-20(17)24)16-8-11-22-12-9-16/h2-7,10,13,16,22H,8-9,11-12,14H2,1H3
InChIKeyKIJBGCGMEYZMBV-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.34
Rot. Bonds4

About methyl 4-[(6-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzoate

methyl 4-[(6-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzoate (PubChem CID 118148213) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 4-[(6-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzoate
PubChem CID118148213
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Namemethyl 4-[(6-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3ccc(C4CCNCC4)nc32)cc1
InChIInChI=1S/C21H23N3O2/c1-26-21(25)18-4-2-15(3-5-18)14-24-13-10-17-6-7-19(23-20(17)24)16-8-11-22-12-9-16/h2-7,10,13,16,22H,8-9,11-12,14H2,1H3
InChIKeyKIJBGCGMEYZMBV-UHFFFAOYSA-N
XLogP3.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(6-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148276
methyl 4-[(3-cyclopropylpyrazol-1-yl)methyl]benzoate
CID 64778175
methyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148356
methyl 4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584677
methyl 4-[[4-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate;hydrochloride
CID 122584751
methyl 2-piperidin-4-ylimidazo[1,2-a]pyridine-8-carboxylate
CID 117136001
methyl 4-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584836
methyl 4-[[5-[1-(2,3-dihydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148440
methyl 3-bromo-4-[(6-piperidin-4-yl-2-pyridinyl)oxymethyl]benzoate
CID 175721728
methyl 4-[(2-oxo-1-pyridinyl)methyl]benzoate
CID 28833817
methyl 4-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148340
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(6-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzoate (CID 118148213) is methyl 4-[(6-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(6-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(6-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzoate is COC(=O)c1ccc(Cn2ccc3ccc(C4CCNCC4)nc32)cc1.
What is the InChIKey of methyl 4-[(6-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzoate?
The InChIKey is KIJBGCGMEYZMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-26-21(25)18-4-2-15(3-5-18)14-24-13-10-17-6-7-19(23-20(17)24)16-8-11-22-12-9-16/h2-7,10,13,16,22H,8-9,11-12,14H2,1H3.
What are the key properties of methyl 4-[(6-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzoate?
methyl 4-[(6-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzoate has a molecular weight of 349.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzoate is sourced from PubChem (CID 118148213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).