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

C38H44F2N4O7 — CID 66822125

IUPAC[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@H](n2c(-c3[nH]c4cc(F)ccc4c3C[C@@H]3CCCN3)c(C[C@@H]3CCCN3)c3ccc(F)cc32)[C@H]1OC(C)=O
InChIInChI=1S/C38H44F2N4O7/c1-19-35(49-20(2)45)36(50-21(3)46)37(51-22(4)47)38(48-19)44-32-16-24(40)10-12-28(32)30(18-26-8-6-14-42-26)34(44)33-29(17-25-7-5-13-41-25)27-11-9-23(39)15-31(27)43-33/h9-12,15-16,19,25-26,35-38,41-43H,5-8,13-14,17-18H2,1-4H3/t19-,25-,26-,35+,36+,37-,38-/m0/s1
InChIKeyODBMUBBDLUYPNZ-VZPZJRSSSA-N
MW706.79 g/mol
LogP5.37
Rot. Bonds9

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

[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate (PubChem CID 66822125) has the molecular formula C38H44F2N4O7 and a molecular weight of 706.79 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate
PubChem CID66822125
Molecular FormulaC38H44F2N4O7
Molecular Weight706.79 g/mol
Exact Mass706.32
IUPAC Name[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@H](n2c(-c3[nH]c4cc(F)ccc4c3C[C@@H]3CCCN3)c(C[C@@H]3CCCN3)c3ccc(F)cc32)[C@H]1OC(C)=O
InChIInChI=1S/C38H44F2N4O7/c1-19-35(49-20(2)45)36(50-21(3)46)37(51-22(4)47)38(48-19)44-32-16-24(40)10-12-28(32)30(18-26-8-6-14-42-26)34(44)33-29(17-25-7-5-13-41-25)27-11-9-23(39)15-31(27)43-33/h9-12,15-16,19,25-26,35-38,41-43H,5-8,13-14,17-18H2,1-4H3/t19-,25-,26-,35+,36+,37-,38-/m0/s1
InChIKeyODBMUBBDLUYPNZ-VZPZJRSSSA-N
XLogP5.37
TPSA132.91 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.79
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate (CID 66822125) is [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@H](n2c(-c3[nH]c4cc(F)ccc4c3C[C@@H]3CCCN3)c(C[C@@H]3CCCN3)c3ccc(F)cc32)[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate?
The InChIKey is ODBMUBBDLUYPNZ-VZPZJRSSSA-N. The full InChI is InChI=1S/C38H44F2N4O7/c1-19-35(49-20(2)45)36(50-21(3)46)37(51-22(4)47)38(48-19)44-32-16-24(40)10-12-28(32)30(18-26-8-6-14-42-26)34(44)33-29(17-25-7-5-13-41-25)27-11-9-23(39)15-31(27)43-33/h9-12,15-16,19,25-26,35-38,41-43H,5-8,13-14,17-18H2,1-4H3/t19-,25-,26-,35+,36+,37-,38-/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate?
[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate has a molecular weight of 706.79 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-[6-fluoro-2-[6-fluoro-3-[[(2S)-pyrrolidin-2-yl]methyl]-1H-indol-2-yl]-3-[[(2S)-pyrrolidin-2-yl]methyl]indol-1-yl]-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 66822125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).