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

C24H21N5O2 — CID 56928250

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

1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(2-methoxyphenyl)urea (PubChem CID 56928250) has the molecular formula C24H21N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(2-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(2-methoxyphenyl)urea
• PubChem CID: 56928250
• Molecular Formula: C24H21N5O2
• Molecular Weight: 413.48 g/mol
• Exact Mass: 413.18
• IUPAC Name: 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(2-methoxyphenyl)urea
• SMILES: [2H]C([2H])(c1ccnc2[nH]ccc12)n1ccc2c(NC(=O)Nc3ccccc3OC)cccc21
• InChI: InChI=1S/C24H21N5O2/c1-31-22-8-3-2-5-20(22)28-24(30)27-19-6-4-7-21-18(19)11-14-29(21)15-16-9-12-25-23-17(16)10-13-26-23/h2-14H,15H2,1H3,(H,25,26)(H2,27,28,30)/i15D2
• InChIKey: QEWZQECXUSGQMM-DOBBINOXSA-N
• XLogP: 5.22
• TPSA: 83.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.48
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(2-methoxyphenyl)urea (CID 56928250) is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(2-methoxyphenyl)urea.

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

The canonical SMILES for 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(2-methoxyphenyl)urea is [2H]C([2H])(c1ccnc2[nH]ccc12)n1ccc2c(NC(=O)Nc3ccccc3OC)cccc21.

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

The InChIKey is QEWZQECXUSGQMM-DOBBINOXSA-N. The full InChI is InChI=1S/C24H21N5O2/c1-31-22-8-3-2-5-20(22)28-24(30)27-19-6-4-7-21-18(19)11-14-29(21)15-16-9-12-25-23-17(16)10-13-26-23/h2-14H,15H2,1H3,(H,25,26)(H2,27,28,30)/i15D2.

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

1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(2-methoxyphenyl)urea has a molecular weight of 413.48 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-4-yl)methyl]indol-4-yl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 56928250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).