2-[[2-(methylaminomethyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide

C30H34N6O3 — CID 135381653

About 2-[[2-(methylaminomethyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide

2-[[2-(methylaminomethyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide (PubChem CID 135381653) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is 2-[[2-(methylaminomethyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[2-(methylaminomethyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
• PubChem CID: 135381653
• Molecular Formula: C30H34N6O3
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.27
• IUPAC Name: 2-[[2-(methylaminomethyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide
• SMILES: CNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21)C(=O)NC(C)C
• InChI: InChI=1S/C30H34N6O3/c1-19(2)33-29(39)36(17-22-8-5-4-7-21(22)16-31-3)18-26(37)34-24-11-10-20-14-30(15-23(20)13-24)25-9-6-12-32-27(25)35-28(30)38/h4-13,19,31H,14-18H2,1-3H3,(H,33,39)(H,34,37)(H,32,35,38)/t30-/m0/s1
• InChIKey: FPFRYDCZROMWRI-PMERELPUSA-N
• XLogP: 3.35
• TPSA: 115.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(methylaminomethyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide?

The IUPAC name of 2-[[2-(methylaminomethyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide (CID 135381653) is 2-[[2-(methylaminomethyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]-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-(methylaminomethyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide?

The canonical SMILES for 2-[[2-(methylaminomethyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide is CNCc1ccccc1CN(CC(=O)Nc1ccc2c(c1)C[C@]1(C2)C(=O)Nc2ncccc21)C(=O)NC(C)C.

What is the InChIKey of 2-[[2-(methylaminomethyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide?

The InChIKey is FPFRYDCZROMWRI-PMERELPUSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-19(2)33-29(39)36(17-22-8-5-4-7-21(22)16-31-3)18-26(37)34-24-11-10-20-14-30(15-23(20)13-24)25-9-6-12-32-27(25)35-28(30)38/h4-13,19,31H,14-18H2,1-3H3,(H,33,39)(H,34,37)(H,32,35,38)/t30-/m0/s1.

What are the key properties of 2-[[2-(methylaminomethyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide?

2-[[2-(methylaminomethyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide has a molecular weight of 526.64 g/mol, XLogP of 3.35, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(methylaminomethyl)phenyl]methyl-(propan-2-ylcarbamoyl)amino]-N-[(2S)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]acetamide is sourced from PubChem (CID 135381653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).