methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[[(2R)-1-pyridin-3-ylpropan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

C29H33N5O3 — CID 26233857

About methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[[(2R)-1-pyridin-3-ylpropan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate

methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[[(2R)-1-pyridin-3-ylpropan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 26233857) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[[(2R)-1-pyridin-3-ylpropan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[[(2R)-1-pyridin-3-ylpropan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 26233857
• Molecular Formula: C29H33N5O3
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.26
• IUPAC Name: methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[[(2R)-1-pyridin-3-ylpropan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(N[C@H](C)Cc3cccnc3)cnc2n1CC(C)C
• InChI: InChI=1S/C29H33N5O3/c1-19(2)18-34-27(29(36)37-4)26(33-25(35)14-21-9-6-5-7-10-21)24-15-23(17-31-28(24)34)32-20(3)13-22-11-8-12-30-16-22/h5-12,15-17,19-20,32H,13-14,18H2,1-4H3,(H,33,35)/t20-/m1/s1
• InChIKey: UPLDSXLCWGKKAB-HXUWFJFHSA-N
• XLogP: 5.10
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[[(2R)-1-pyridin-3-ylpropan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[[(2R)-1-pyridin-3-ylpropan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate (CID 26233857) is methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[[(2R)-1-pyridin-3-ylpropan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[[(2R)-1-pyridin-3-ylpropan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[[(2R)-1-pyridin-3-ylpropan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(N[C@H](C)Cc3cccnc3)cnc2n1CC(C)C.

What is the InChIKey of methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[[(2R)-1-pyridin-3-ylpropan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is UPLDSXLCWGKKAB-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-19(2)18-34-27(29(36)37-4)26(33-25(35)14-21-9-6-5-7-10-21)24-15-23(17-31-28(24)34)32-20(3)13-22-11-8-12-30-16-22/h5-12,15-17,19-20,32H,13-14,18H2,1-4H3,(H,33,35)/t20-/m1/s1.

What are the key properties of methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[[(2R)-1-pyridin-3-ylpropan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate?

methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[[(2R)-1-pyridin-3-ylpropan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 499.62 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-(2-methylpropyl)-3-[(2-phenylacetyl)amino]-5-[[(2R)-1-pyridin-3-ylpropan-2-yl]amino]pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 26233857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).