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

C28H28FN3O2 — CID 118148340

IUPACmethyl 4-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3cc(C4CCN(Cc5cccc(F)c5)CC4)cnc32)cc1
InChIInChI=1S/C28H28FN3O2/c1-34-28(33)23-7-5-20(6-8-23)19-32-14-11-24-16-25(17-30-27(24)32)22-9-12-31(13-10-22)18-21-3-2-4-26(29)15-21/h2-8,11,14-17,22H,9-10,12-13,18-19H2,1H3
InChIKeyNTJJEPHBBHUDLA-UHFFFAOYSA-N
MW457.55 g/mol
LogP5.39
Rot. Bonds6

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

methyl 4-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate (PubChem CID 118148340) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is methyl 4-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
PubChem CID118148340
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Namemethyl 4-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3cc(C4CCN(Cc5cccc(F)c5)CC4)cnc32)cc1
InChIInChI=1S/C28H28FN3O2/c1-34-28(33)23-7-5-20(6-8-23)19-32-14-11-24-16-25(17-30-27(24)32)22-9-12-31(13-10-22)18-21-3-2-4-26(29)15-21/h2-8,11,14-17,22H,9-10,12-13,18-19H2,1H3
InChIKeyNTJJEPHBBHUDLA-UHFFFAOYSA-N
XLogP5.39
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate (CID 118148340) is methyl 4-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2ccc3cc(C4CCN(Cc5cccc(F)c5)CC4)cnc32)cc1.
What is the InChIKey of methyl 4-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The InChIKey is NTJJEPHBBHUDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2/c1-34-28(33)23-7-5-20(6-8-23)19-32-14-11-24-16-25(17-30-27(24)32)22-9-12-31(13-10-22)18-21-3-2-4-26(29)15-21/h2-8,11,14-17,22H,9-10,12-13,18-19H2,1H3.
What are the key properties of methyl 4-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
methyl 4-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate has a molecular weight of 457.55 g/mol, XLogP of 5.39, 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-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate is sourced from PubChem (CID 118148340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).