methyl 1-(2-methylpropyl)-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

C23H29N5O3 — CID 26134993

IUPACmethyl 1-(2-methylpropyl)-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCC(C)C)cnc2n1CC(C)C
InChIInChI=1S/C23H29N5O3/c1-14(2)10-25-17-9-18-19(27-22(29)16-7-6-8-24-11-16)20(23(30)31-5)28(13-15(3)4)21(18)26-12-17/h6-9,11-12,14-15,25H,10,13H2,1-5H3,(H,27,29)
InChIKeyGJIKNDLMIYLCBF-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.19
Rot. Bonds8

About methyl 1-(2-methylpropyl)-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 1-(2-methylpropyl)-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26134993) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is methyl 1-(2-methylpropyl)-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylpropyl)-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26134993
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Namemethyl 1-(2-methylpropyl)-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCC(C)C)cnc2n1CC(C)C
InChIInChI=1S/C23H29N5O3/c1-14(2)10-25-17-9-18-19(27-22(29)16-7-6-8-24-11-16)20(23(30)31-5)28(13-15(3)4)21(18)26-12-17/h6-9,11-12,14-15,25H,10,13H2,1-5H3,(H,27,29)
InChIKeyGJIKNDLMIYLCBF-UHFFFAOYSA-N
XLogP4.19
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 1-(2-methylpropyl)-5-(2-methylpropylamino)-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-(2-methylpropyl)-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 1-(2-methylpropyl)-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26134993) is methyl 1-(2-methylpropyl)-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-methylpropyl)-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 1-(2-methylpropyl)-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCC(C)C)cnc2n1CC(C)C.
What is the InChIKey of methyl 1-(2-methylpropyl)-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is GJIKNDLMIYLCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-14(2)10-25-17-9-18-19(27-22(29)16-7-6-8-24-11-16)20(23(30)31-5)28(13-15(3)4)21(18)26-12-17/h6-9,11-12,14-15,25H,10,13H2,1-5H3,(H,27,29).
What are the key properties of methyl 1-(2-methylpropyl)-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 1-(2-methylpropyl)-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 423.52 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylpropyl)-5-(2-methylpropylamino)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26134993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).