[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate

C30H32F2N4O4 — CID 69289897

IUPAC[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1CN[C@H](Cc2c(-c3[nH]c4cc(F)ccc4c3C[C@@H]3C[C@H](OC(C)=O)CN3)[nH]c3cc(F)ccc23)C1
InChIInChI=1S/C30H32F2N4O4/c1-15(37)39-21-9-19(33-13-21)11-25-23-5-3-17(31)7-27(23)35-29(25)30-26(24-6-4-18(32)8-28(24)36-30)12-20-10-22(14-34-20)40-16(2)38/h3-8,19-22,33-36H,9-14H2,1-2H3/t19-,20-,21-,22-/m0/s1
InChIKeyYJDMAFGPZFARJT-CMOCDZPBSA-N
MW550.61 g/mol
LogP4.27
Rot. Bonds7

About [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate

[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate (PubChem CID 69289897) has the molecular formula C30H32F2N4O4 and a molecular weight of 550.61 g/mol. Its IUPAC name is [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate
PubChem CID69289897
Molecular FormulaC30H32F2N4O4
Molecular Weight550.61 g/mol
Exact Mass550.24
IUPAC Name[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@@H]1CN[C@H](Cc2c(-c3[nH]c4cc(F)ccc4c3C[C@@H]3C[C@H](OC(C)=O)CN3)[nH]c3cc(F)ccc23)C1
InChIInChI=1S/C30H32F2N4O4/c1-15(37)39-21-9-19(33-13-21)11-25-23-5-3-17(31)7-27(23)35-29(25)30-26(24-6-4-18(32)8-28(24)36-30)12-20-10-22(14-34-20)40-16(2)38/h3-8,19-22,33-36H,9-14H2,1-2H3/t19-,20-,21-,22-/m0/s1
InChIKeyYJDMAFGPZFARJT-CMOCDZPBSA-N
XLogP4.27
TPSA108.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate?
The IUPAC name of [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate (CID 69289897) is [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1CN[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 [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate?
The InChIKey is YJDMAFGPZFARJT-CMOCDZPBSA-N. The full InChI is InChI=1S/C30H32F2N4O4/c1-15(37)39-21-9-19(33-13-21)11-25-23-5-3-17(31)7-27(23)35-29(25)30-26(24-6-4-18(32)8-28(24)36-30)12-20-10-22(14-34-20)40-16(2)38/h3-8,19-22,33-36H,9-14H2,1-2H3/t19-,20-,21-,22-/m0/s1.
What are the key properties of [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate?
[(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate has a molecular weight of 550.61 g/mol, XLogP of 4.27, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-5-[[2-[3-[[(2R,4S)-4-acetyloxypyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidin-3-yl] acetate is sourced from PubChem (CID 69289897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).