methyl 3-(furan-3-carbonylamino)-5-[[(2S)-1-methoxypropan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

C22H28N4O5 — CID 26224958

IUPACmethyl 3-(furan-3-carbonylamino)-5-[[(2S)-1-methoxypropan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC[C@H](C)Nc1cnc2c(c1)c(NC(=O)c1ccoc1)c(C(=O)OC)n2CC(C)C
InChIInChI=1S/C22H28N4O5/c1-13(2)10-26-19(22(28)30-5)18(25-21(27)15-6-7-31-12-15)17-8-16(9-23-20(17)26)24-14(3)11-29-4/h6-9,12-14,24H,10-11H2,1-5H3,(H,25,27)/t14-/m0/s1
InChIKeyVVTDQVXUMFLCGJ-AWEZNQCLSA-N
MW428.49 g/mol
LogP3.77
Rot. Bonds9

About methyl 3-(furan-3-carbonylamino)-5-[[(2S)-1-methoxypropan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 3-(furan-3-carbonylamino)-5-[[(2S)-1-methoxypropan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26224958) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is methyl 3-(furan-3-carbonylamino)-5-[[(2S)-1-methoxypropan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(furan-3-carbonylamino)-5-[[(2S)-1-methoxypropan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26224958
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Namemethyl 3-(furan-3-carbonylamino)-5-[[(2S)-1-methoxypropan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC[C@H](C)Nc1cnc2c(c1)c(NC(=O)c1ccoc1)c(C(=O)OC)n2CC(C)C
InChIInChI=1S/C22H28N4O5/c1-13(2)10-26-19(22(28)30-5)18(25-21(27)15-6-7-31-12-15)17-8-16(9-23-20(17)26)24-14(3)11-29-4/h6-9,12-14,24H,10-11H2,1-5H3,(H,25,27)/t14-/m0/s1
InChIKeyVVTDQVXUMFLCGJ-AWEZNQCLSA-N
XLogP3.77
TPSA107.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(furan-3-carbonylamino)-5-[[(2S)-1-methoxypropan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 3-(furan-3-carbonylamino)-5-[[(2S)-1-methoxypropan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26224958) is methyl 3-(furan-3-carbonylamino)-5-[[(2S)-1-methoxypropan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-(furan-3-carbonylamino)-5-[[(2S)-1-methoxypropan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-(furan-3-carbonylamino)-5-[[(2S)-1-methoxypropan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is COC[C@H](C)Nc1cnc2c(c1)c(NC(=O)c1ccoc1)c(C(=O)OC)n2CC(C)C.
What is the InChIKey of methyl 3-(furan-3-carbonylamino)-5-[[(2S)-1-methoxypropan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is VVTDQVXUMFLCGJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-13(2)10-26-19(22(28)30-5)18(25-21(27)15-6-7-31-12-15)17-8-16(9-23-20(17)26)24-14(3)11-29-4/h6-9,12-14,24H,10-11H2,1-5H3,(H,25,27)/t14-/m0/s1.
What are the key properties of methyl 3-(furan-3-carbonylamino)-5-[[(2S)-1-methoxypropan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 3-(furan-3-carbonylamino)-5-[[(2S)-1-methoxypropan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(furan-3-carbonylamino)-5-[[(2S)-1-methoxypropan-2-yl]amino]-1-(2-methylpropyl)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26224958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).