2,2-dimethyl-N-[3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-ynyl]-N-[(1R)-1-phenylethyl]propanamide

C31H31N3O2 — CID 72945725

About 2,2-dimethyl-N-[3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-ynyl]-N-[(1R)-1-phenylethyl]propanamide

2,2-dimethyl-N-[3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-ynyl]-N-[(1R)-1-phenylethyl]propanamide (PubChem CID 72945725) has the molecular formula C31H31N3O2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2,2-dimethyl-N-[3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-ynyl]-N-[(1R)-1-phenylethyl]propanamide.

Molecular Properties

• Compound Name: 2,2-dimethyl-N-[3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-ynyl]-N-[(1R)-1-phenylethyl]propanamide
• PubChem CID: 72945725
• Molecular Formula: C31H31N3O2
• Molecular Weight: 477.61 g/mol
• Exact Mass: 477.24
• IUPAC Name: 2,2-dimethyl-N-[3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-ynyl]-N-[(1R)-1-phenylethyl]propanamide
• SMILES: C[C@H](c1ccccc1)N(CC#Cc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C
• InChI: InChI=1S/C31H31N3O2/c1-21(23-11-6-5-7-12-23)34(29(36)30(2,3)4)17-9-10-22-14-15-24-19-31(20-25(24)18-22)26-13-8-16-32-27(26)33-28(31)35/h5-8,11-16,18,21H,17,19-20H2,1-4H3,(H,32,33,35)/t21-,31-/m1/s1
• InChIKey: RKADCONIJFEQAL-ROTAYESASA-N
• XLogP: 5.06
• TPSA: 62.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.61
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-ynyl]-N-[(1R)-1-phenylethyl]propanamide?

The IUPAC name of 2,2-dimethyl-N-[3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-ynyl]-N-[(1R)-1-phenylethyl]propanamide (CID 72945725) is 2,2-dimethyl-N-[3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-ynyl]-N-[(1R)-1-phenylethyl]propanamide.

What is the SMILES notation for 2,2-dimethyl-N-[3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-ynyl]-N-[(1R)-1-phenylethyl]propanamide?

The canonical SMILES for 2,2-dimethyl-N-[3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-ynyl]-N-[(1R)-1-phenylethyl]propanamide is C[C@H](c1ccccc1)N(CC#Cc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21)C(=O)C(C)(C)C.

What is the InChIKey of 2,2-dimethyl-N-[3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-ynyl]-N-[(1R)-1-phenylethyl]propanamide?

The InChIKey is RKADCONIJFEQAL-ROTAYESASA-N. The full InChI is InChI=1S/C31H31N3O2/c1-21(23-11-6-5-7-12-23)34(29(36)30(2,3)4)17-9-10-22-14-15-24-19-31(20-25(24)18-22)26-13-8-16-32-27(26)33-28(31)35/h5-8,11-16,18,21H,17,19-20H2,1-4H3,(H,32,33,35)/t21-,31-/m1/s1.

What are the key properties of 2,2-dimethyl-N-[3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-ynyl]-N-[(1R)-1-phenylethyl]propanamide?

2,2-dimethyl-N-[3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-ynyl]-N-[(1R)-1-phenylethyl]propanamide has a molecular weight of 477.61 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-N-[3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-ynyl]-N-[(1R)-1-phenylethyl]propanamide is sourced from PubChem (CID 72945725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).