N-[(1S)-1-[4-[(3R)-1-[2-(2,3-dihydro-1H-inden-2-yloxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

C28H31N3O3 — CID 91668902

About N-[(1S)-1-[4-[(3R)-1-[2-(2,3-dihydro-1H-inden-2-yloxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide

N-[(1S)-1-[4-[(3R)-1-[2-(2,3-dihydro-1H-inden-2-yloxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (PubChem CID 91668902) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[(1S)-1-[4-[(3R)-1-[2-(2,3-dihydro-1H-inden-2-yloxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-[(3R)-1-[2-(2,3-dihydro-1H-inden-2-yloxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• PubChem CID: 91668902
• Molecular Formula: C28H31N3O3
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.24
• IUPAC Name: N-[(1S)-1-[4-[(3R)-1-[2-(2,3-dihydro-1H-inden-2-yloxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
• SMILES: CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OC4Cc5ccccc5C4)c3)C2)cc1
• InChI: InChI=1S/C28H31N3O3/c1-19(30-20(2)32)21-7-9-25(10-8-21)33-26-12-14-31(18-26)24-11-13-29-28(17-24)34-27-15-22-5-3-4-6-23(22)16-27/h3-11,13,17,19,26-27H,12,14-16,18H2,1-2H3,(H,30,32)/t19-,26+/m0/s1
• InChIKey: BGQNBIFSIAWVQJ-AFMDSPMNSA-N
• XLogP: 4.48
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-(2,3-dihydro-1H-inden-2-yloxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The IUPAC name of N-[(1S)-1-[4-[(3R)-1-[2-(2,3-dihydro-1H-inden-2-yloxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide (CID 91668902) is N-[(1S)-1-[4-[(3R)-1-[2-(2,3-dihydro-1H-inden-2-yloxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide.

What is the SMILES notation for N-[(1S)-1-[4-[(3R)-1-[2-(2,3-dihydro-1H-inden-2-yloxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The canonical SMILES for N-[(1S)-1-[4-[(3R)-1-[2-(2,3-dihydro-1H-inden-2-yloxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(OC4Cc5ccccc5C4)c3)C2)cc1.

What is the InChIKey of N-[(1S)-1-[4-[(3R)-1-[2-(2,3-dihydro-1H-inden-2-yloxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

The InChIKey is BGQNBIFSIAWVQJ-AFMDSPMNSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-19(30-20(2)32)21-7-9-25(10-8-21)33-26-12-14-31(18-26)24-11-13-29-28(17-24)34-27-15-22-5-3-4-6-23(22)16-27/h3-11,13,17,19,26-27H,12,14-16,18H2,1-2H3,(H,30,32)/t19-,26+/m0/s1.

What are the key properties of N-[(1S)-1-[4-[(3R)-1-[2-(2,3-dihydro-1H-inden-2-yloxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide?

N-[(1S)-1-[4-[(3R)-1-[2-(2,3-dihydro-1H-inden-2-yloxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide has a molecular weight of 457.57 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-[(3R)-1-[2-(2,3-dihydro-1H-inden-2-yloxy)-4-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide is sourced from PubChem (CID 91668902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).