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

C25H26BrClN4O3 — CID 67571011

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

tert-butyl N-[5-[(5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate (PubChem CID 67571011) has the molecular formula C25H26BrClN4O3 and a molecular weight of 545.87 g/mol. Its IUPAC name is tert-butyl N-[5-[(5-bromo-2,3-dihydro-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-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate
• PubChem CID: 67571011
• Molecular Formula: C25H26BrClN4O3
• Molecular Weight: 545.87 g/mol
• Exact Mass: 544.09
• IUPAC Name: tert-butyl N-[5-[(5-bromo-2,3-dihydro-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)C2CNc3ncc(Br)cc32)cn1
• InChI: InChI=1S/C25H26BrClN4O3/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/h4-12,20,22,32H,13-14H2,1-3H3,(H,29,30)
• InChIKey: FOSSEOGOZQMIRU-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.87
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(5-bromo-2,3-dihydro-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-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate (CID 67571011) is tert-butyl N-[5-[(5-bromo-2,3-dihydro-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-2,3-dihydro-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-2,3-dihydro-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)C2CNc3ncc(Br)cc32)cn1.

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

The InChIKey is FOSSEOGOZQMIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrClN4O3/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/h4-12,20,22,32H,13-14H2,1-3H3,(H,29,30).

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

tert-butyl N-[5-[(5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate has a molecular weight of 545.87 g/mol, XLogP of 6.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[(5-bromo-2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-hydroxymethyl]-2-pyridinyl]-N-[(4-chlorophenyl)methyl]carbamate is sourced from PubChem (CID 67571011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).