methyl 4-[[[4-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]methyl]benzoate

C28H29N3O6 — CID 155431640

About methyl 4-[[[4-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]methyl]benzoate

methyl 4-[[[4-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]methyl]benzoate (PubChem CID 155431640) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is methyl 4-[[[4-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[[4-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]methyl]benzoate
• PubChem CID: 155431640
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: methyl 4-[[[4-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]methyl]benzoate
• SMILES: COC(=O)c1ccc(CNC(=O)c2cc3c(-c4cc(C(C)(C)O)ccc4OC)cn(C)c(=O)c3[nH]2)cc1
• InChI: InChI=1S/C28H29N3O6/c1-28(2,35)18-10-11-23(36-4)19(12-18)21-15-31(3)26(33)24-20(21)13-22(30-24)25(32)29-14-16-6-8-17(9-7-16)27(34)37-5/h6-13,15,30,35H,14H2,1-5H3,(H,29,32)
• InChIKey: UYVAWVFVOWYYTH-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 122.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]methyl]benzoate?

The IUPAC name of methyl 4-[[[4-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]methyl]benzoate (CID 155431640) is methyl 4-[[[4-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]methyl]benzoate.

What is the SMILES notation for methyl 4-[[[4-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]methyl]benzoate?

The canonical SMILES for methyl 4-[[[4-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2cc3c(-c4cc(C(C)(C)O)ccc4OC)cn(C)c(=O)c3[nH]2)cc1.

What is the InChIKey of methyl 4-[[[4-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]methyl]benzoate?

The InChIKey is UYVAWVFVOWYYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O6/c1-28(2,35)18-10-11-23(36-4)19(12-18)21-15-31(3)26(33)24-20(21)13-22(30-24)25(32)29-14-16-6-8-17(9-7-16)27(34)37-5/h6-13,15,30,35H,14H2,1-5H3,(H,29,32).

What are the key properties of methyl 4-[[[4-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]methyl]benzoate?

methyl 4-[[[4-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]methyl]benzoate has a molecular weight of 503.56 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[4-[5-(2-hydroxypropan-2-yl)-2-methoxyphenyl]-6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridine-2-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 155431640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).