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

C20H30N4O4 — CID 26220792

IUPACmethyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NC(C)C)cc12
InChIInChI=1S/C20H30N4O4/c1-12(2)7-8-24-18(20(26)28-6)17(23-16(25)11-27-5)15-9-14(22-13(3)4)10-21-19(15)24/h9-10,12-13,22H,7-8,11H2,1-6H3,(H,23,25)
InChIKeyFQIMKVFQBIJTLE-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.27
Rot. Bonds9

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

methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26220792) has the molecular formula C20H30N4O4 and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26220792
Molecular FormulaC20H30N4O4
Molecular Weight390.48 g/mol
Exact Mass390.23
IUPAC Namemethyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NC(C)C)cc12
InChIInChI=1S/C20H30N4O4/c1-12(2)7-8-24-18(20(26)28-6)17(23-16(25)11-27-5)15-9-14(22-13(3)4)10-21-19(15)24/h9-10,12-13,22H,7-8,11H2,1-6H3,(H,23,25)
InChIKeyFQIMKVFQBIJTLE-UHFFFAOYSA-N
XLogP3.27
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26220792) is methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COCC(=O)Nc1c(C(=O)OC)n(CCC(C)C)c2ncc(NC(C)C)cc12.
What is the InChIKey of methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is FQIMKVFQBIJTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O4/c1-12(2)7-8-24-18(20(26)28-6)17(23-16(25)11-27-5)15-9-14(22-13(3)4)10-21-19(15)24/h9-10,12-13,22H,7-8,11H2,1-6H3,(H,23,25).
What are the key properties of methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-[(2-methoxyacetyl)amino]-1-(3-methylbutyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 3.27, 9 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-(3-methylbutyl)-5-(propan-2-ylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26220792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).