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

C24H23N5O — CID 56928880

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

1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-(3-methylphenyl)urea (PubChem CID 56928880) has the molecular formula C24H23N5O and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-(3-methylphenyl)urea
• PubChem CID: 56928880
• Molecular Formula: C24H23N5O
• Molecular Weight: 399.49 g/mol
• Exact Mass: 399.20
• IUPAC Name: 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-(3-methylphenyl)urea
• SMILES: [2H]C([2H])(c1c[nH]c2ncccc12)N1CCc2c(NC(=O)Nc3cccc(C)c3)cccc21
• InChI: InChI=1S/C24H23N5O/c1-16-5-2-6-18(13-16)27-24(30)28-21-8-3-9-22-20(21)10-12-29(22)15-17-14-26-23-19(17)7-4-11-25-23/h2-9,11,13-14H,10,12,15H2,1H3,(H,25,26)(H2,27,28,30)/i15D2
• InChIKey: HDWFFQIROSIWAB-DOBBINOXSA-N
• XLogP: 5.08
• TPSA: 73.05 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	399.49
LogP ≤ 5	5.08
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]-2,3-dihydroindol-4-yl]-3-(3-methylphenyl)urea?

The IUPAC name of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-(3-methylphenyl)urea (CID 56928880) is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-(3-methylphenyl)urea.

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

The canonical SMILES for 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-(3-methylphenyl)urea is [2H]C([2H])(c1c[nH]c2ncccc12)N1CCc2c(NC(=O)Nc3cccc(C)c3)cccc21.

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

The InChIKey is HDWFFQIROSIWAB-DOBBINOXSA-N. The full InChI is InChI=1S/C24H23N5O/c1-16-5-2-6-18(13-16)27-24(30)28-21-8-3-9-22-20(21)10-12-29(22)15-17-14-26-23-19(17)7-4-11-25-23/h2-9,11,13-14H,10,12,15H2,1H3,(H,25,26)(H2,27,28,30)/i15D2.

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

1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-(3-methylphenyl)urea has a molecular weight of 399.49 g/mol, XLogP of 5.08, 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]-2,3-dihydroindol-4-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 56928880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).