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

C28H29N5O4 — CID 26143206

IUPACmethyl 5-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-1-(2-methylpropyl)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCc3ccc4c(c3)CCO4)cnc2n1CC(C)C
InChIInChI=1S/C28H29N5O4/c1-17(2)16-33-25(28(35)36-3)24(32-27(34)20-5-4-9-29-14-20)22-12-21(15-31-26(22)33)30-13-18-6-7-23-19(11-18)8-10-37-23/h4-7,9,11-12,14-15,17,30H,8,10,13,16H2,1-3H3,(H,32,34)
InChIKeyWNBSXTIBDNEHLZ-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.67
Rot. Bonds8

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

methyl 5-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-1-(2-methylpropyl)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26143206) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is methyl 5-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-1-(2-methylpropyl)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-1-(2-methylpropyl)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
PubChem CID26143206
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Namemethyl 5-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-1-(2-methylpropyl)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCc3ccc4c(c3)CCO4)cnc2n1CC(C)C
InChIInChI=1S/C28H29N5O4/c1-17(2)16-33-25(28(35)36-3)24(32-27(34)20-5-4-9-29-14-20)22-12-21(15-31-26(22)33)30-13-18-6-7-23-19(11-18)8-10-37-23/h4-7,9,11-12,14-15,17,30H,8,10,13,16H2,1-3H3,(H,32,34)
InChIKeyWNBSXTIBDNEHLZ-UHFFFAOYSA-N
XLogP4.67
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-1-(2-methylpropyl)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 5-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-1-(2-methylpropyl)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26143206) is methyl 5-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-1-(2-methylpropyl)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-1-(2-methylpropyl)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-1-(2-methylpropyl)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCc3ccc4c(c3)CCO4)cnc2n1CC(C)C.
What is the InChIKey of methyl 5-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-1-(2-methylpropyl)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
The InChIKey is WNBSXTIBDNEHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-17(2)16-33-25(28(35)36-3)24(32-27(34)20-5-4-9-29-14-20)22-12-21(15-31-26(22)33)30-13-18-6-7-23-19(11-18)8-10-37-23/h4-7,9,11-12,14-15,17,30H,8,10,13,16H2,1-3H3,(H,32,34).
What are the key properties of methyl 5-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-1-(2-methylpropyl)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate?
methyl 5-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-1-(2-methylpropyl)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 499.57 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-1-(2-methylpropyl)-3-(pyridine-3-carbonylamino)pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26143206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).