methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(piperidine-1-carbonyl)phenyl]carbamate

C28H28N4O4 — CID 71055110

About methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(piperidine-1-carbonyl)phenyl]carbamate

methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(piperidine-1-carbonyl)phenyl]carbamate (PubChem CID 71055110) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(piperidine-1-carbonyl)phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(piperidine-1-carbonyl)phenyl]carbamate
• PubChem CID: 71055110
• Molecular Formula: C28H28N4O4
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.21
• IUPAC Name: methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(piperidine-1-carbonyl)phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)cc1C(=O)N1CCCCC1
• InChI: InChI=1S/C28H28N4O4/c1-35-25-9-5-4-8-20(25)23-17-30-26-21(23)15-19(16-29-26)18-10-11-24(31-28(34)36-2)22(14-18)27(33)32-12-6-3-7-13-32/h4-5,8-11,14-17H,3,6-7,12-13H2,1-2H3,(H,29,30)(H,31,34)
• InChIKey: GFPIDGCWKLPQEJ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(piperidine-1-carbonyl)phenyl]carbamate?

The IUPAC name of methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(piperidine-1-carbonyl)phenyl]carbamate (CID 71055110) is methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(piperidine-1-carbonyl)phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(piperidine-1-carbonyl)phenyl]carbamate?

The canonical SMILES for methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(piperidine-1-carbonyl)phenyl]carbamate is COC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccccc4OC)c3c2)cc1C(=O)N1CCCCC1.

What is the InChIKey of methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(piperidine-1-carbonyl)phenyl]carbamate?

The InChIKey is GFPIDGCWKLPQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-35-25-9-5-4-8-20(25)23-17-30-26-21(23)15-19(16-29-26)18-10-11-24(31-28(34)36-2)22(14-18)27(33)32-12-6-3-7-13-32/h4-5,8-11,14-17H,3,6-7,12-13H2,1-2H3,(H,29,30)(H,31,34).

What are the key properties of methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(piperidine-1-carbonyl)phenyl]carbamate?

methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(piperidine-1-carbonyl)phenyl]carbamate has a molecular weight of 484.56 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(piperidine-1-carbonyl)phenyl]carbamate is sourced from PubChem (CID 71055110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).