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

C21H22N2O3 — CID 118148276

IUPACmethyl 4-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3cc(C4CCOCC4)cnc32)cc1
InChIInChI=1S/C21H22N2O3/c1-25-21(24)17-4-2-15(3-5-17)14-23-9-6-18-12-19(13-22-20(18)23)16-7-10-26-11-8-16/h2-6,9,12-13,16H,7-8,10-11,14H2,1H3
InChIKeyBTBTUJZYLAVIPM-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.77
Rot. Bonds4

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

methyl 4-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate (PubChem CID 118148276) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is methyl 4-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
PubChem CID118148276
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Namemethyl 4-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3cc(C4CCOCC4)cnc32)cc1
InChIInChI=1S/C21H22N2O3/c1-25-21(24)17-4-2-15(3-5-17)14-23-9-6-18-12-19(13-22-20(18)23)16-7-10-26-11-8-16/h2-6,9,12-13,16H,7-8,10-11,14H2,1H3
InChIKeyBTBTUJZYLAVIPM-UHFFFAOYSA-N
XLogP3.77
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate (CID 118148276) is methyl 4-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2ccc3cc(C4CCOCC4)cnc32)cc1.
What is the InChIKey of methyl 4-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The InChIKey is BTBTUJZYLAVIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-25-21(24)17-4-2-15(3-5-17)14-23-9-6-18-12-19(13-22-20(18)23)16-7-10-26-11-8-16/h2-6,9,12-13,16H,7-8,10-11,14H2,1H3.
What are the key properties of methyl 4-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
methyl 4-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate has a molecular weight of 350.42 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate is sourced from PubChem (CID 118148276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).