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

C23H21N5O — CID 56928779

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

1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-phenylurea (PubChem CID 56928779) has the molecular formula C23H21N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-phenylurea
• PubChem CID: 56928779
• Molecular Formula: C23H21N5O
• Molecular Weight: 385.47 g/mol
• Exact Mass: 385.19
• IUPAC Name: 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-phenylurea
• SMILES: [2H]C([2H])(c1c[nH]c2ncccc12)N1CCc2c(NC(=O)Nc3ccccc3)cccc21
• InChI: InChI=1S/C23H21N5O/c29-23(26-17-6-2-1-3-7-17)27-20-9-4-10-21-19(20)11-13-28(21)15-16-14-25-22-18(16)8-5-12-24-22/h1-10,12,14H,11,13,15H2,(H,24,25)(H2,26,27,29)/i15D2
• InChIKey: NZZXMWOJXDBKCU-DOBBINOXSA-N
• XLogP: 4.77
• TPSA: 73.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.47
LogP ≤ 5	4.77
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-phenylurea?

The IUPAC name of 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-phenylurea (CID 56928779) is 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-phenylurea.

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

The canonical SMILES for 1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-phenylurea is [2H]C([2H])(c1c[nH]c2ncccc12)N1CCc2c(NC(=O)Nc3ccccc3)cccc21.

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

The InChIKey is NZZXMWOJXDBKCU-DOBBINOXSA-N. The full InChI is InChI=1S/C23H21N5O/c29-23(26-17-6-2-1-3-7-17)27-20-9-4-10-21-19(20)11-13-28(21)15-16-14-25-22-18(16)8-5-12-24-22/h1-10,12,14H,11,13,15H2,(H,24,25)(H2,26,27,29)/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-phenylurea?

1-[1-[dideuterio(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2,3-dihydroindol-4-yl]-3-phenylurea has a molecular weight of 385.47 g/mol, XLogP of 4.77, 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-phenylurea is sourced from PubChem (CID 56928779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).