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

C26H28N4O4 — CID 26228125

IUPACmethyl 1-benzyl-3-(furan-3-carbonylamino)-5-[[(2R)-2-methylbutyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC[C@@H](C)CNc1cnc2c(c1)c(NC(=O)c1ccoc1)c(C(=O)OC)n2Cc1ccccc1
InChIInChI=1S/C26H28N4O4/c1-4-17(2)13-27-20-12-21-22(29-25(31)19-10-11-34-16-19)23(26(32)33-3)30(24(21)28-14-20)15-18-8-6-5-7-9-18/h5-12,14,16-17,27H,4,13,15H2,1-3H3,(H,29,31)/t17-/m1/s1
InChIKeyBVOIETRFDCIJGC-QGZVFWFLSA-N
MW460.53 g/mol
LogP5.17
Rot. Bonds9

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

methyl 1-benzyl-3-(furan-3-carbonylamino)-5-[[(2R)-2-methylbutyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26228125) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is methyl 1-benzyl-3-(furan-3-carbonylamino)-5-[[(2R)-2-methylbutyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-3-(furan-3-carbonylamino)-5-[[(2R)-2-methylbutyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26228125
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Namemethyl 1-benzyl-3-(furan-3-carbonylamino)-5-[[(2R)-2-methylbutyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCC[C@@H](C)CNc1cnc2c(c1)c(NC(=O)c1ccoc1)c(C(=O)OC)n2Cc1ccccc1
InChIInChI=1S/C26H28N4O4/c1-4-17(2)13-27-20-12-21-22(29-25(31)19-10-11-34-16-19)23(26(32)33-3)30(24(21)28-14-20)15-18-8-6-5-7-9-18/h5-12,14,16-17,27H,4,13,15H2,1-3H3,(H,29,31)/t17-/m1/s1
InChIKeyBVOIETRFDCIJGC-QGZVFWFLSA-N
XLogP5.17
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-3-(furan-3-carbonylamino)-5-[[(2R)-2-methylbutyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 1-benzyl-3-(furan-3-carbonylamino)-5-[[(2R)-2-methylbutyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26228125) is methyl 1-benzyl-3-(furan-3-carbonylamino)-5-[[(2R)-2-methylbutyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-benzyl-3-(furan-3-carbonylamino)-5-[[(2R)-2-methylbutyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-benzyl-3-(furan-3-carbonylamino)-5-[[(2R)-2-methylbutyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is CC[C@@H](C)CNc1cnc2c(c1)c(NC(=O)c1ccoc1)c(C(=O)OC)n2Cc1ccccc1.
What is the InChIKey of methyl 1-benzyl-3-(furan-3-carbonylamino)-5-[[(2R)-2-methylbutyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is BVOIETRFDCIJGC-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-4-17(2)13-27-20-12-21-22(29-25(31)19-10-11-34-16-19)23(26(32)33-3)30(24(21)28-14-20)15-18-8-6-5-7-9-18/h5-12,14,16-17,27H,4,13,15H2,1-3H3,(H,29,31)/t17-/m1/s1.
What are the key properties of methyl 1-benzyl-3-(furan-3-carbonylamino)-5-[[(2R)-2-methylbutyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 1-benzyl-3-(furan-3-carbonylamino)-5-[[(2R)-2-methylbutyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 460.53 g/mol, XLogP of 5.17, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-3-(furan-3-carbonylamino)-5-[[(2R)-2-methylbutyl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26228125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).