2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

C26H30N2O3 — CID 56550721

About 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone

2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 56550721) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
• PubChem CID: 56550721
• Molecular Formula: C26H30N2O3
• Molecular Weight: 418.54 g/mol
• Exact Mass: 418.23
• IUPAC Name: 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
• SMILES: C#CCN(CC(=O)N1CCCC1c1cc(OC)ccc1OC)C1CCc2ccccc21
• InChI: InChI=1S/C26H30N2O3/c1-4-15-27(23-13-11-19-8-5-6-9-21(19)23)18-26(29)28-16-7-10-24(28)22-17-20(30-2)12-14-25(22)31-3/h1,5-6,8-9,12,14,17,23-24H,7,10-11,13,15-16,18H2,2-3H3
• InChIKey: OENHHXPNQUUXFE-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.54
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone (CID 56550721) is 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is C#CCN(CC(=O)N1CCCC1c1cc(OC)ccc1OC)C1CCc2ccccc21.

What is the InChIKey of 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?

The InChIKey is OENHHXPNQUUXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-4-15-27(23-13-11-19-8-5-6-9-21(19)23)18-26(29)28-16-7-10-24(28)22-17-20(30-2)12-14-25(22)31-3/h1,5-6,8-9,12,14,17,23-24H,7,10-11,13,15-16,18H2,2-3H3.

What are the key properties of 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone?

2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 418.54 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,3-dihydro-1H-inden-1-yl(prop-2-ynyl)amino]-1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 56550721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).