[(1R,3R)-3-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]cyclopentyl] acetate

C31H33F2N3O4 — CID 58097616

About [(1R,3R)-3-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]cyclopentyl] acetate

[(1R,3R)-3-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]cyclopentyl] acetate (PubChem CID 58097616) has the molecular formula C31H33F2N3O4 and a molecular weight of 549.62 g/mol. Its IUPAC name is [(1R,3R)-3-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]cyclopentyl] acetate.

Molecular Properties

• Compound Name: [(1R,3R)-3-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]cyclopentyl] acetate
• PubChem CID: 58097616
• Molecular Formula: C31H33F2N3O4
• Molecular Weight: 549.62 g/mol
• Exact Mass: 549.24
• IUPAC Name: [(1R,3R)-3-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]cyclopentyl] acetate
• SMILES: CC(=O)O[C@@H]1CC[C@H](Cc2c(-c3[nH]c4cc(F)ccc4c3C[C@@H]3C[C@H](OC(C)=O)CN3)[nH]c3cc(F)ccc23)C1
• InChI: InChI=1S/C31H33F2N3O4/c1-16(37)39-22-6-3-18(9-22)10-26-24-7-4-19(32)11-28(24)35-30(26)31-27(25-8-5-20(33)12-29(25)36-31)14-21-13-23(15-34-21)40-17(2)38/h4-5,7-8,11-12,18,21-23,34-36H,3,6,9-10,13-15H2,1-2H3/t18-,21-,22+,23-/m0/s1
• InChIKey: IWDFLXLKUCPOSR-IITNATTFSA-N
• XLogP: 5.70
• TPSA: 96.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.62
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]cyclopentyl] acetate?

The IUPAC name of [(1R,3R)-3-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]cyclopentyl] acetate (CID 58097616) is [(1R,3R)-3-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]cyclopentyl] acetate.

What is the SMILES notation for [(1R,3R)-3-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]cyclopentyl] acetate?

The canonical SMILES for [(1R,3R)-3-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]cyclopentyl] acetate is CC(=O)O[C@@H]1CC[C@H](Cc2c(-c3[nH]c4cc(F)ccc4c3C[C@@H]3C[C@H](OC(C)=O)CN3)[nH]c3cc(F)ccc23)C1.

What is the InChIKey of [(1R,3R)-3-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]cyclopentyl] acetate?

The InChIKey is IWDFLXLKUCPOSR-IITNATTFSA-N. The full InChI is InChI=1S/C31H33F2N3O4/c1-16(37)39-22-6-3-18(9-22)10-26-24-7-4-19(32)11-28(24)35-30(26)31-27(25-8-5-20(33)12-29(25)36-31)14-21-13-23(15-34-21)40-17(2)38/h4-5,7-8,11-12,18,21-23,34-36H,3,6,9-10,13-15H2,1-2H3/t18-,21-,22+,23-/m0/s1.

What are the key properties of [(1R,3R)-3-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]cyclopentyl] acetate?

[(1R,3R)-3-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]cyclopentyl] acetate has a molecular weight of 549.62 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R)-3-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]cyclopentyl] acetate is sourced from PubChem (CID 58097616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).