methyl 1-benzyl-5-(furan-2-ylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C27H23N5O4 — CID 26219717

IUPACmethyl 1-benzyl-5-(furan-2-ylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCc3ccco3)cnc2n1Cc1ccccc1
InChIInChI=1S/C27H23N5O4/c1-35-27(34)24-23(31-26(33)19-9-5-11-28-14-19)22-13-20(29-16-21-10-6-12-36-21)15-30-25(22)32(24)17-18-7-3-2-4-8-18/h2-15,29H,16-17H2,1H3,(H,31,33)
InChIKeyIPPOCAJCYABYHT-UHFFFAOYSA-N
MW481.51 g/mol
LogP4.72
Rot. Bonds8

About methyl 1-benzyl-5-(furan-2-ylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 1-benzyl-5-(furan-2-ylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26219717) has the molecular formula C27H23N5O4 and a molecular weight of 481.51 g/mol. Its IUPAC name is methyl 1-benzyl-5-(furan-2-ylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-5-(furan-2-ylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26219717
Molecular FormulaC27H23N5O4
Molecular Weight481.51 g/mol
Exact Mass481.18
IUPAC Namemethyl 1-benzyl-5-(furan-2-ylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCc3ccco3)cnc2n1Cc1ccccc1
InChIInChI=1S/C27H23N5O4/c1-35-27(34)24-23(31-26(33)19-9-5-11-28-14-19)22-13-20(29-16-21-10-6-12-36-21)15-30-25(22)32(24)17-18-7-3-2-4-8-18/h2-15,29H,16-17H2,1H3,(H,31,33)
InChIKeyIPPOCAJCYABYHT-UHFFFAOYSA-N
XLogP4.72
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.51
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 1-benzyl-5-(furan-2-ylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-5-(furan-2-ylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 1-benzyl-5-(furan-2-ylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26219717) is methyl 1-benzyl-5-(furan-2-ylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-5-(furan-2-ylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-5-(furan-2-ylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCc3ccco3)cnc2n1Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-5-(furan-2-ylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is IPPOCAJCYABYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O4/c1-35-27(34)24-23(31-26(33)19-9-5-11-28-14-19)22-13-20(29-16-21-10-6-12-36-21)15-30-25(22)32(24)17-18-7-3-2-4-8-18/h2-15,29H,16-17H2,1H3,(H,31,33).
What are the key properties of methyl 1-benzyl-5-(furan-2-ylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 1-benzyl-5-(furan-2-ylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 481.51 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-5-(furan-2-ylmethylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26219717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).