methyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate

C28H29N3O2 — CID 118148356

IUPACmethyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3cc(C4CCN(Cc5ccccc5)CC4)cnc32)cc1
InChIInChI=1S/C28H29N3O2/c1-33-28(32)24-9-7-22(8-10-24)20-31-16-13-25-17-26(18-29-27(25)31)23-11-14-30(15-12-23)19-21-5-3-2-4-6-21/h2-10,13,16-18,23H,11-12,14-15,19-20H2,1H3
InChIKeyLBJKKZJJCLTJQB-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.25
Rot. Bonds6

About methyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate

methyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate (PubChem CID 118148356) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is methyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
PubChem CID118148356
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Namemethyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3cc(C4CCN(Cc5ccccc5)CC4)cnc32)cc1
InChIInChI=1S/C28H29N3O2/c1-33-28(32)24-9-7-22(8-10-24)20-31-16-13-25-17-26(18-29-27(25)31)23-11-14-30(15-12-23)19-21-5-3-2-4-6-21/h2-10,13,16-18,23H,11-12,14-15,19-20H2,1H3
InChIKeyLBJKKZJJCLTJQB-UHFFFAOYSA-N
XLogP5.25
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148340
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-[[5-[1-(2,3-dihydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148440
methyl 4-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148276
4-[[5-(1-ethylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 122600515
N-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 122584731
N-hydroxy-4-[[5-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 122584619
methyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584848
N-ethenyl-4-[[5-[1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]aniline
CID 144859694
[4-[1-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 129128675
methyl 4-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 27107110
1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-5-carbonyl chloride
CID 165343915

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate (CID 118148356) is methyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2ccc3cc(C4CCN(Cc5ccccc5)CC4)cnc32)cc1.
What is the InChIKey of methyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The InChIKey is LBJKKZJJCLTJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-33-28(32)24-9-7-22(8-10-24)20-31-16-13-25-17-26(18-29-27(25)31)23-11-14-30(15-12-23)19-21-5-3-2-4-6-21/h2-10,13,16-18,23H,11-12,14-15,19-20H2,1H3.
What are the key properties of methyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
methyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate has a molecular weight of 439.56 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate is sourced from PubChem (CID 118148356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).