methyl 3-acetamido-5-[(2,5-dimethylphenyl)methylamino]-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate

C22H26N4O3 — CID 26133875

IUPACmethyl 3-acetamido-5-[(2,5-dimethylphenyl)methylamino]-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCn1c(C(=O)OC)c(NC(C)=O)c2cc(NCc3cc(C)ccc3C)cnc21
InChIInChI=1S/C22H26N4O3/c1-6-26-20(22(28)29-5)19(25-15(4)27)18-10-17(12-24-21(18)26)23-11-16-9-13(2)7-8-14(16)3/h7-10,12,23H,6,11H2,1-5H3,(H,25,27)
InChIKeyPRJSOYLSISTFBH-UHFFFAOYSA-N
MW394.48 g/mol
LogP4.03
Rot. Bonds6

About methyl 3-acetamido-5-[(2,5-dimethylphenyl)methylamino]-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-acetamido-5-[(2,5-dimethylphenyl)methylamino]-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26133875) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is methyl 3-acetamido-5-[(2,5-dimethylphenyl)methylamino]-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-5-[(2,5-dimethylphenyl)methylamino]-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26133875
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Namemethyl 3-acetamido-5-[(2,5-dimethylphenyl)methylamino]-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCn1c(C(=O)OC)c(NC(C)=O)c2cc(NCc3cc(C)ccc3C)cnc21
InChIInChI=1S/C22H26N4O3/c1-6-26-20(22(28)29-5)19(25-15(4)27)18-10-17(12-24-21(18)26)23-11-16-9-13(2)7-8-14(16)3/h7-10,12,23H,6,11H2,1-5H3,(H,25,27)
InChIKeyPRJSOYLSISTFBH-UHFFFAOYSA-N
XLogP4.03
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-acetamido-5-[(2,5-dimethylphenyl)methylamino]-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-5-[(2,5-dimethylphenyl)methylamino]-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-acetamido-5-[(2,5-dimethylphenyl)methylamino]-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate (CID 26133875) is methyl 3-acetamido-5-[(2,5-dimethylphenyl)methylamino]-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-acetamido-5-[(2,5-dimethylphenyl)methylamino]-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-acetamido-5-[(2,5-dimethylphenyl)methylamino]-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate is CCn1c(C(=O)OC)c(NC(C)=O)c2cc(NCc3cc(C)ccc3C)cnc21.
What is the InChIKey of methyl 3-acetamido-5-[(2,5-dimethylphenyl)methylamino]-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is PRJSOYLSISTFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-6-26-20(22(28)29-5)19(25-15(4)27)18-10-17(12-24-21(18)26)23-11-16-9-13(2)7-8-14(16)3/h7-10,12,23H,6,11H2,1-5H3,(H,25,27).
What are the key properties of methyl 3-acetamido-5-[(2,5-dimethylphenyl)methylamino]-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-acetamido-5-[(2,5-dimethylphenyl)methylamino]-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-5-[(2,5-dimethylphenyl)methylamino]-1-ethylpyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26133875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).