methyl 5-(benzylamino)-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C26H32N4O4 — CID 45164339

IUPACmethyl 5-(benzylamino)-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCC(C)C(=O)Nc1c(C(=O)OC)n(CC2CCCO2)c2ncc(NCc3ccccc3)cc12
InChIInChI=1S/C26H32N4O4/c1-4-17(2)25(31)29-22-21-13-19(27-14-18-9-6-5-7-10-18)15-28-24(21)30(23(22)26(32)33-3)16-20-11-8-12-34-20/h5-7,9-10,13,15,17,20,27H,4,8,11-12,14,16H2,1-3H3,(H,29,31)
InChIKeyYPVSKKQVKDTSED-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.60
Rot. Bonds9

About methyl 5-(benzylamino)-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 5-(benzylamino)-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 45164339) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is methyl 5-(benzylamino)-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(benzylamino)-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID45164339
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Namemethyl 5-(benzylamino)-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCCC(C)C(=O)Nc1c(C(=O)OC)n(CC2CCCO2)c2ncc(NCc3ccccc3)cc12
InChIInChI=1S/C26H32N4O4/c1-4-17(2)25(31)29-22-21-13-19(27-14-18-9-6-5-7-10-18)15-28-24(21)30(23(22)26(32)33-3)16-20-11-8-12-34-20/h5-7,9-10,13,15,17,20,27H,4,8,11-12,14,16H2,1-3H3,(H,29,31)
InChIKeyYPVSKKQVKDTSED-UHFFFAOYSA-N
XLogP4.60
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 5-(benzylamino)-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(benzylamino)-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-(benzylamino)-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 45164339) is methyl 5-(benzylamino)-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(benzylamino)-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(benzylamino)-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is CCC(C)C(=O)Nc1c(C(=O)OC)n(CC2CCCO2)c2ncc(NCc3ccccc3)cc12.
What is the InChIKey of methyl 5-(benzylamino)-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is YPVSKKQVKDTSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-4-17(2)25(31)29-22-21-13-19(27-14-18-9-6-5-7-10-18)15-28-24(21)30(23(22)26(32)33-3)16-20-11-8-12-34-20/h5-7,9-10,13,15,17,20,27H,4,8,11-12,14,16H2,1-3H3,(H,29,31).
What are the key properties of methyl 5-(benzylamino)-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-(benzylamino)-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 464.57 g/mol, XLogP of 4.60, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(benzylamino)-3-(2-methylbutanoylamino)-1-(oxolan-2-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45164339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).