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

C25H31N3O4 — CID 118148440

IUPACmethyl 4-[[5-[1-(2,3-dihydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3cc(C4CCN(CC(C)(O)CO)CC4)cnc32)cc1
InChIInChI=1S/C25H31N3O4/c1-25(31,17-29)16-27-10-7-19(8-11-27)22-13-21-9-12-28(23(21)26-14-22)15-18-3-5-20(6-4-18)24(30)32-2/h3-6,9,12-14,19,29,31H,7-8,10-11,15-17H2,1-2H3
InChIKeyMEYYIQKVUMKAAN-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.79
Rot. Bonds7

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

methyl 4-[[5-[1-(2,3-dihydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate (PubChem CID 118148440) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is methyl 4-[[5-[1-(2,3-dihydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[1-(2,3-dihydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
PubChem CID118148440
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Namemethyl 4-[[5-[1-(2,3-dihydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3cc(C4CCN(CC(C)(O)CO)CC4)cnc32)cc1
InChIInChI=1S/C25H31N3O4/c1-25(31,17-29)16-27-10-7-19(8-11-27)22-13-21-9-12-28(23(21)26-14-22)15-18-3-5-20(6-4-18)24(30)32-2/h3-6,9,12-14,19,29,31H,7-8,10-11,15-17H2,1-2H3
InChIKeyMEYYIQKVUMKAAN-UHFFFAOYSA-N
XLogP2.79
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
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-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148276
methyl 4-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148340
4-[[5-(1-ethylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 122600515
methyl 4-[[5-[2-(2-hydroxy-2-methylpropyl)-2,7-diazaspiro[3.5]nonan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148444
N-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 122584731
methyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584848
1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-5-carbonyl chloride
CID 165343915
(S)-[4-[[5-[1-(benzenesulfonyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]-methoxymethanol
CID 163519486
methyl 4-[(6-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzoate
CID 118148213

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[1-(2,3-dihydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-[1-(2,3-dihydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate (CID 118148440) is methyl 4-[[5-[1-(2,3-dihydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[1-(2,3-dihydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-[1-(2,3-dihydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2ccc3cc(C4CCN(CC(C)(O)CO)CC4)cnc32)cc1.
What is the InChIKey of methyl 4-[[5-[1-(2,3-dihydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The InChIKey is MEYYIQKVUMKAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-25(31,17-29)16-27-10-7-19(8-11-27)22-13-21-9-12-28(23(21)26-14-22)15-18-3-5-20(6-4-18)24(30)32-2/h3-6,9,12-14,19,29,31H,7-8,10-11,15-17H2,1-2H3.
What are the key properties of methyl 4-[[5-[1-(2,3-dihydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
methyl 4-[[5-[1-(2,3-dihydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate has a molecular weight of 437.54 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[1-(2,3-dihydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate is sourced from PubChem (CID 118148440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).