methyl 5-ethenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

C21H22N2O2 — CID 121251533

IUPACmethyl 5-ethenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESC=Cc1cnc2c(c1)cc(C(=O)OC)n2Cc1c(C)cc(C)cc1C
InChIInChI=1S/C21H22N2O2/c1-6-16-9-17-10-19(21(24)25-5)23(20(17)22-11-16)12-18-14(3)7-13(2)8-15(18)4/h6-11H,1,12H2,2-5H3
InChIKeyVHGLCSOLMFCYDV-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.44
Rot. Bonds4

About methyl 5-ethenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-ethenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 121251533) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is methyl 5-ethenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID121251533
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Namemethyl 5-ethenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESC=Cc1cnc2c(c1)cc(C(=O)OC)n2Cc1c(C)cc(C)cc1C
InChIInChI=1S/C21H22N2O2/c1-6-16-9-17-10-19(21(24)25-5)23(20(17)22-11-16)12-18-14(3)7-13(2)8-15(18)4/h6-11H,1,12H2,2-5H3
InChIKeyVHGLCSOLMFCYDV-UHFFFAOYSA-N
XLogP4.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-ethenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-ethenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 121251533) is methyl 5-ethenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-ethenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-ethenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is C=Cc1cnc2c(c1)cc(C(=O)OC)n2Cc1c(C)cc(C)cc1C.
What is the InChIKey of methyl 5-ethenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is VHGLCSOLMFCYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-6-16-9-17-10-19(21(24)25-5)23(20(17)22-11-16)12-18-14(3)7-13(2)8-15(18)4/h6-11H,1,12H2,2-5H3.
What are the key properties of methyl 5-ethenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-ethenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 121251533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).