1-(3-bromo-4-methoxyphenyl)-3-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]urea

C24H20BrN5O2 — CID 56928570

About 1-(3-bromo-4-methoxyphenyl)-3-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]urea

1-(3-bromo-4-methoxyphenyl)-3-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]urea (PubChem CID 56928570) has the molecular formula C24H20BrN5O2 and a molecular weight of 492.37 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-3-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]urea.

Molecular Properties

• Compound Name: 1-(3-bromo-4-methoxyphenyl)-3-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]urea
• PubChem CID: 56928570
• Molecular Formula: C24H20BrN5O2
• Molecular Weight: 492.37 g/mol
• Exact Mass: 491.09
• IUPAC Name: 1-(3-bromo-4-methoxyphenyl)-3-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]urea
• SMILES: [2H]C([2H])(c1c[nH]c2ncccc12)n1ccc2c(NC(=O)Nc3ccc(OC)c(Br)c3)cccc21
• InChI: InChI=1S/C24H20BrN5O2/c1-32-22-8-7-16(12-19(22)25)28-24(31)29-20-5-2-6-21-18(20)9-11-30(21)14-15-13-27-23-17(15)4-3-10-26-23/h2-13H,14H2,1H3,(H,26,27)(H2,28,29,31)/i14D2
• InChIKey: XXEOQAGVKLNPEL-FNHLFAINSA-N
• XLogP: 5.98
• TPSA: 83.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.37
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]urea?

The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-3-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]urea (CID 56928570) is 1-(3-bromo-4-methoxyphenyl)-3-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]urea.

What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-3-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]urea?

The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-3-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]urea is [2H]C([2H])(c1c[nH]c2ncccc12)n1ccc2c(NC(=O)Nc3ccc(OC)c(Br)c3)cccc21.

What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-3-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]urea?

The InChIKey is XXEOQAGVKLNPEL-FNHLFAINSA-N. The full InChI is InChI=1S/C24H20BrN5O2/c1-32-22-8-7-16(12-19(22)25)28-24(31)29-20-5-2-6-21-18(20)9-11-30(21)14-15-13-27-23-17(15)4-3-10-26-23/h2-13H,14H2,1H3,(H,26,27)(H2,28,29,31)/i14D2.

What are the key properties of 1-(3-bromo-4-methoxyphenyl)-3-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]urea?

1-(3-bromo-4-methoxyphenyl)-3-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]urea has a molecular weight of 492.37 g/mol, XLogP of 5.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromo-4-methoxyphenyl)-3-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]urea is sourced from PubChem (CID 56928570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).