1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-(2-fluoro-5-methoxyphenyl)urea

C24H20FN5O2 — CID 56928674

About 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-(2-fluoro-5-methoxyphenyl)urea

1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-(2-fluoro-5-methoxyphenyl)urea (PubChem CID 56928674) has the molecular formula C24H20FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-(2-fluoro-5-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-(2-fluoro-5-methoxyphenyl)urea
• PubChem CID: 56928674
• Molecular Formula: C24H20FN5O2
• Molecular Weight: 431.47 g/mol
• Exact Mass: 431.17
• IUPAC Name: 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-(2-fluoro-5-methoxyphenyl)urea
• SMILES: [2H]C([2H])(c1c[nH]c2ncccc12)n1ccc2c(NC(=O)Nc3cc(OC)ccc3F)cccc21
• InChI: InChI=1S/C24H20FN5O2/c1-32-16-7-8-19(25)21(12-16)29-24(31)28-20-5-2-6-22-18(20)9-11-30(22)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: ISHXFPIANRKVQL-FNHLFAINSA-N
• XLogP: 5.36
• 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	431.47
LogP ≤ 5	5.36
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-3-yl)methyl]indol-4-yl]-3-(2-fluoro-5-methoxyphenyl)urea?

The IUPAC name of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-(2-fluoro-5-methoxyphenyl)urea (CID 56928674) is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-(2-fluoro-5-methoxyphenyl)urea.

What is the SMILES notation for 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-(2-fluoro-5-methoxyphenyl)urea?

The canonical SMILES for 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-(2-fluoro-5-methoxyphenyl)urea is [2H]C([2H])(c1c[nH]c2ncccc12)n1ccc2c(NC(=O)Nc3cc(OC)ccc3F)cccc21.

What is the InChIKey of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-(2-fluoro-5-methoxyphenyl)urea?

The InChIKey is ISHXFPIANRKVQL-FNHLFAINSA-N. The full InChI is InChI=1S/C24H20FN5O2/c1-32-16-7-8-19(25)21(12-16)29-24(31)28-20-5-2-6-22-18(20)9-11-30(22)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-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-(2-fluoro-5-methoxyphenyl)urea?

1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indol-4-yl]-3-(2-fluoro-5-methoxyphenyl)urea has a molecular weight of 431.47 g/mol, XLogP of 5.36, 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-3-yl)methyl]indol-4-yl]-3-(2-fluoro-5-methoxyphenyl)urea is sourced from PubChem (CID 56928674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).