benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate

C69H67F3N6O12 — CID 160539697

IUPACbenzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@H]1C[C@@H](Cc2c(-c3[nH]c4cc(F)ccc4c3C[C@@H]3C[C@H](OC(C)=O)CN3C(=O)OCc3ccccc3)[nH]c3cc(F)ccc23)N(C(=O)OCc2ccccc2)C1.CC(=O)O[C@H]1C[C@@H](Cc2c[nH]c3cc(F)ccc23)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C46H44F2N4O8.C23H23FN2O4/c1-27(53)59-35-19-33(51(23-35)45(55)57-25-29-9-5-3-6-10-29)21-39-37-15-13-31(47)17-41(37)49-43(39)44-40(38-16-14-32(48)18-42(38)50-44)22-34-20-36(60-28(2)54)24-52(34)46(56)58-26-30-11-7-4-8-12-30;1-15(27)30-20-11-19(9-17-12-25-22-10-18(24)7-8-21(17)22)26(13-20)23(28)29-14-16-5-3-2-4-6-16/h3-18,33-36,49-50H,19-26H2,1-2H3;2-8,10,12,19-20,25H,9,11,13-14H2,1H3/t33-,34-,35-,36-;19-,20+/m01/s1
InChIKeyQWPVDULXCJPBLT-JQOWFHBVSA-N
MW1229.32 g/mol
LogP12.56
Rot. Bonds16

About benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate

benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 160539697) has the molecular formula C69H67F3N6O12 and a molecular weight of 1229.32 g/mol. Its IUPAC name is benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID160539697
Molecular FormulaC69H67F3N6O12
Molecular Weight1229.32 g/mol
Exact Mass1228.48
IUPAC Namebenzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@H]1C[C@@H](Cc2c(-c3[nH]c4cc(F)ccc4c3C[C@@H]3C[C@H](OC(C)=O)CN3C(=O)OCc3ccccc3)[nH]c3cc(F)ccc23)N(C(=O)OCc2ccccc2)C1.CC(=O)O[C@H]1C[C@@H](Cc2c[nH]c3cc(F)ccc23)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C46H44F2N4O8.C23H23FN2O4/c1-27(53)59-35-19-33(51(23-35)45(55)57-25-29-9-5-3-6-10-29)21-39-37-15-13-31(47)17-41(37)49-43(39)44-40(38-16-14-32(48)18-42(38)50-44)22-34-20-36(60-28(2)54)24-52(34)46(56)58-26-30-11-7-4-8-12-30;1-15(27)30-20-11-19(9-17-12-25-22-10-18(24)7-8-21(17)22)26(13-20)23(28)29-14-16-5-3-2-4-6-16/h3-18,33-36,49-50H,19-26H2,1-2H3;2-8,10,12,19-20,25H,9,11,13-14H2,1H3/t33-,34-,35-,36-;19-,20+/m01/s1
InChIKeyQWPVDULXCJPBLT-JQOWFHBVSA-N
XLogP12.56
TPSA214.89 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.32
LogP ≤ 512.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate (CID 160539697) is benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate is CC(=O)O[C@H]1C[C@@H](Cc2c(-c3[nH]c4cc(F)ccc4c3C[C@@H]3C[C@H](OC(C)=O)CN3C(=O)OCc3ccccc3)[nH]c3cc(F)ccc23)N(C(=O)OCc2ccccc2)C1.CC(=O)O[C@H]1C[C@@H](Cc2c[nH]c3cc(F)ccc23)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is QWPVDULXCJPBLT-JQOWFHBVSA-N. The full InChI is InChI=1S/C46H44F2N4O8.C23H23FN2O4/c1-27(53)59-35-19-33(51(23-35)45(55)57-25-29-9-5-3-6-10-29)21-39-37-15-13-31(47)17-41(37)49-43(39)44-40(38-16-14-32(48)18-42(38)50-44)22-34-20-36(60-28(2)54)24-52(34)46(56)58-26-30-11-7-4-8-12-30;1-15(27)30-20-11-19(9-17-12-25-22-10-18(24)7-8-21(17)22)26(13-20)23(28)29-14-16-5-3-2-4-6-16/h3-18,33-36,49-50H,19-26H2,1-2H3;2-8,10,12,19-20,25H,9,11,13-14H2,1H3/t33-,34-,35-,36-;19-,20+/m01/s1.
What are the key properties of benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate?
benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 1229.32 g/mol, XLogP of 12.56, 16 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4S)-4-acetyloxy-2-[[2-[3-[[(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-6-fluoro-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl (2R,4S)-4-acetyloxy-2-[(6-fluoro-1H-indol-3-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 160539697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).