About tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate
tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate (PubChem CID 59593354) has the molecular formula C25H24BrClN4O3
and a molecular weight of 543.85 g/mol. Its IUPAC name is tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate.
Molecular Properties
| Compound Name | tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate |
|---|
| PubChem CID | 59593354 |
|---|
| Molecular Formula | C25H24BrClN4O3 |
|---|
| Molecular Weight | 543.85 g/mol |
|---|
| Exact Mass | 542.07 |
|---|
| IUPAC Name | tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate |
|---|
| SMILES | CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2c[nH]c3ncc(Br)cc23)cn1 |
|---|
| InChI | InChI=1S/C25H24BrClN4O3/c1-25(2,3)34-24(33)31(14-15-4-7-18(27)8-5-15)21-9-6-16(11-28-21)22(32)20-13-30-23-19(20)10-17(26)12-29-23/h4-13,22,32H,14H2,1-3H3,(H,29,30) |
|---|
| InChIKey | DAMGHCDYTRBBJR-UHFFFAOYSA-N |
|---|
| XLogP | 6.40 |
|---|
| TPSA | 91.34 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 543.85 |
| LogP ≤ 5 | 6.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate (CID 59593354) is tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(Cl)cc1)c1ccc(C(O)c2c[nH]c3ncc(Br)cc23)cn1.
What is the InChIKey of tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate?
The InChIKey is DAMGHCDYTRBBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClN4O3/c1-25(2,3)34-24(33)31(14-15-4-7-18(27)8-5-15)21-9-6-16(11-28-21)22(32)20-13-30-23-19(20)10-17(26)12-29-23/h4-13,22,32H,14H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate?
tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate has a molecular weight of 543.85 g/mol, XLogP of 6.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 59593354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).