tert-butyl N-[[2-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-4-chlorophenyl]methyl]carbamate

C25H24BrClN4O3 — CID 68810438

About tert-butyl N-[[2-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-4-chlorophenyl]methyl]carbamate

tert-butyl N-[[2-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-4-chlorophenyl]methyl]carbamate (PubChem CID 68810438) has the molecular formula C25H24BrClN4O3 and a molecular weight of 543.85 g/mol. Its IUPAC name is tert-butyl N-[[2-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-4-chlorophenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[2-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-4-chlorophenyl]methyl]carbamate
• PubChem CID: 68810438
• Molecular Formula: C25H24BrClN4O3
• Molecular Weight: 543.85 g/mol
• Exact Mass: 542.07
• IUPAC Name: tert-butyl N-[[2-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-4-chlorophenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCc1ccc(Cl)cc1-c1ccc(C(O)c2c[nH]c3ncc(Br)cc23)cn1
• InChI: InChI=1S/C25H24BrClN4O3/c1-25(2,3)34-24(33)31-10-14-4-6-17(27)9-18(14)21-7-5-15(11-28-21)22(32)20-13-30-23-19(20)8-16(26)12-29-23/h4-9,11-13,22,32H,10H2,1-3H3,(H,29,30)(H,31,33)
• InChIKey: UTGUCHBWUFPVES-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 100.13 Ų
• H-Bond Donors: 3
• 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	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-4-chlorophenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[2-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-4-chlorophenyl]methyl]carbamate (CID 68810438) is tert-butyl N-[[2-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-4-chlorophenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[2-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-4-chlorophenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[2-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-4-chlorophenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(Cl)cc1-c1ccc(C(O)c2c[nH]c3ncc(Br)cc23)cn1.

What is the InChIKey of tert-butyl N-[[2-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-4-chlorophenyl]methyl]carbamate?

The InChIKey is UTGUCHBWUFPVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClN4O3/c1-25(2,3)34-24(33)31-10-14-4-6-17(27)9-18(14)21-7-5-15(11-28-21)22(32)20-13-30-23-19(20)8-16(26)12-29-23/h4-9,11-13,22,32H,10H2,1-3H3,(H,29,30)(H,31,33).

What are the key properties of tert-butyl N-[[2-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-4-chlorophenyl]methyl]carbamate?

tert-butyl N-[[2-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-4-chlorophenyl]methyl]carbamate has a molecular weight of 543.85 g/mol, XLogP of 6.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[2-[5-[(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-4-chlorophenyl]methyl]carbamate is sourced from PubChem (CID 68810438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).