2-(2-oxo-3-pyrimidin-4-ylbenzimidazol-1-yl)-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide

C28H21N7O3 — CID 44570579

About 2-(2-oxo-3-pyrimidin-4-ylbenzimidazol-1-yl)-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide

2-(2-oxo-3-pyrimidin-4-ylbenzimidazol-1-yl)-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide (PubChem CID 44570579) has the molecular formula C28H21N7O3 and a molecular weight of 503.52 g/mol. Its IUPAC name is 2-(2-oxo-3-pyrimidin-4-ylbenzimidazol-1-yl)-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-(2-oxo-3-pyrimidin-4-ylbenzimidazol-1-yl)-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
• PubChem CID: 44570579
• Molecular Formula: C28H21N7O3
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.17
• IUPAC Name: 2-(2-oxo-3-pyrimidin-4-ylbenzimidazol-1-yl)-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
• SMILES: O=C(Cn1c(=O)n(-c2ccncn2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21
• InChI: InChI=1S/C28H21N7O3/c36-24(15-34-21-5-1-2-6-22(21)35(27(34)38)23-9-11-29-16-31-23)32-19-8-7-17-13-28(14-18(17)12-19)20-4-3-10-30-25(20)33-26(28)37/h1-12,16H,13-15H2,(H,32,36)(H,30,33,37)/t28-/m0/s1
• InChIKey: RIWBPOKEPFFMJB-NDEPHWFRSA-N
• XLogP: 2.60
• TPSA: 123.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-3-pyrimidin-4-ylbenzimidazol-1-yl)-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide?

The IUPAC name of 2-(2-oxo-3-pyrimidin-4-ylbenzimidazol-1-yl)-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide (CID 44570579) is 2-(2-oxo-3-pyrimidin-4-ylbenzimidazol-1-yl)-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide.

What is the SMILES notation for 2-(2-oxo-3-pyrimidin-4-ylbenzimidazol-1-yl)-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide?

The canonical SMILES for 2-(2-oxo-3-pyrimidin-4-ylbenzimidazol-1-yl)-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide is O=C(Cn1c(=O)n(-c2ccncn2)c2ccccc21)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21.

What is the InChIKey of 2-(2-oxo-3-pyrimidin-4-ylbenzimidazol-1-yl)-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide?

The InChIKey is RIWBPOKEPFFMJB-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H21N7O3/c36-24(15-34-21-5-1-2-6-22(21)35(27(34)38)23-9-11-29-16-31-23)32-19-8-7-17-13-28(14-18(17)12-19)20-4-3-10-30-25(20)33-26(28)37/h1-12,16H,13-15H2,(H,32,36)(H,30,33,37)/t28-/m0/s1.

What are the key properties of 2-(2-oxo-3-pyrimidin-4-ylbenzimidazol-1-yl)-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide?

2-(2-oxo-3-pyrimidin-4-ylbenzimidazol-1-yl)-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide has a molecular weight of 503.52 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-oxo-3-pyrimidin-4-ylbenzimidazol-1-yl)-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide is sourced from PubChem (CID 44570579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).