methyl 3-[(2-methoxyacetyl)amino]-1-methyl-5-(2-phenylethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C21H24N4O4 — CID 29150394

IUPACmethyl 3-[(2-methoxyacetyl)amino]-1-methyl-5-(2-phenylethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCC(=O)Nc1c(C(=O)OC)n(C)c2ncc(NCCc3ccccc3)cc12
InChIInChI=1S/C21H24N4O4/c1-25-19(21(27)29-3)18(24-17(26)13-28-2)16-11-15(12-23-20(16)25)22-10-9-14-7-5-4-6-8-14/h4-8,11-12,22H,9-10,13H2,1-3H3,(H,24,26)
InChIKeyLUNNUUOYTHQCEO-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.60
Rot. Bonds8

About methyl 3-[(2-methoxyacetyl)amino]-1-methyl-5-(2-phenylethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-[(2-methoxyacetyl)amino]-1-methyl-5-(2-phenylethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 29150394) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is methyl 3-[(2-methoxyacetyl)amino]-1-methyl-5-(2-phenylethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-methoxyacetyl)amino]-1-methyl-5-(2-phenylethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID29150394
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Namemethyl 3-[(2-methoxyacetyl)amino]-1-methyl-5-(2-phenylethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCC(=O)Nc1c(C(=O)OC)n(C)c2ncc(NCCc3ccccc3)cc12
InChIInChI=1S/C21H24N4O4/c1-25-19(21(27)29-3)18(24-17(26)13-28-2)16-11-15(12-23-20(16)25)22-10-9-14-7-5-4-6-8-14/h4-8,11-12,22H,9-10,13H2,1-3H3,(H,24,26)
InChIKeyLUNNUUOYTHQCEO-UHFFFAOYSA-N
XLogP2.60
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methoxyacetyl)amino]-1-methyl-5-(2-phenylethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[(2-methoxyacetyl)amino]-1-methyl-5-(2-phenylethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 29150394) is methyl 3-[(2-methoxyacetyl)amino]-1-methyl-5-(2-phenylethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-methoxyacetyl)amino]-1-methyl-5-(2-phenylethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[(2-methoxyacetyl)amino]-1-methyl-5-(2-phenylethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COCC(=O)Nc1c(C(=O)OC)n(C)c2ncc(NCCc3ccccc3)cc12.
What is the InChIKey of methyl 3-[(2-methoxyacetyl)amino]-1-methyl-5-(2-phenylethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is LUNNUUOYTHQCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-25-19(21(27)29-3)18(24-17(26)13-28-2)16-11-15(12-23-20(16)25)22-10-9-14-7-5-4-6-8-14/h4-8,11-12,22H,9-10,13H2,1-3H3,(H,24,26).
What are the key properties of methyl 3-[(2-methoxyacetyl)amino]-1-methyl-5-(2-phenylethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-[(2-methoxyacetyl)amino]-1-methyl-5-(2-phenylethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methoxyacetyl)amino]-1-methyl-5-(2-phenylethylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 29150394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).