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

C23H18FN5O — CID 56928585

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

1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-(2-fluorophenyl)urea (PubChem CID 56928585) has the molecular formula C23H18FN5O and a molecular weight of 401.44 g/mol. Its IUPAC name is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-(2-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-(2-fluorophenyl)urea
• PubChem CID: 56928585
• Molecular Formula: C23H18FN5O
• Molecular Weight: 401.44 g/mol
• Exact Mass: 401.16
• IUPAC Name: 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-(2-fluorophenyl)urea
• SMILES: [2H]C([2H])(c1c[nH]c2ncccc12)n1ccc2c(NC(=O)Nc3ccccc3F)cccc21
• InChI: InChI=1S/C23H18FN5O/c24-18-6-1-2-7-20(18)28-23(30)27-19-8-3-9-21-17(19)10-12-29(21)14-15-13-26-22-16(15)5-4-11-25-22/h1-13H,14H2,(H,25,26)(H2,27,28,30)/i14D2
• InChIKey: BTUMMBFNYNCTCY-FNHLFAINSA-N
• XLogP: 5.35
• TPSA: 74.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.44
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-(2-fluorophenyl)urea (CID 56928585) is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-(2-fluorophenyl)urea.

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

The canonical SMILES for 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-(2-fluorophenyl)urea is [2H]C([2H])(c1c[nH]c2ncccc12)n1ccc2c(NC(=O)Nc3ccccc3F)cccc21.

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

The InChIKey is BTUMMBFNYNCTCY-FNHLFAINSA-N. The full InChI is InChI=1S/C23H18FN5O/c24-18-6-1-2-7-20(18)28-23(30)27-19-8-3-9-21-17(19)10-12-29(21)14-15-13-26-22-16(15)5-4-11-25-22/h1-13H,14H2,(H,25,26)(H2,27,28,30)/i14D2.

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

1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-(2-fluorophenyl)urea has a molecular weight of 401.44 g/mol, XLogP of 5.35, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 56928585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).