benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate

C96H102F4N8O16 — CID 157269820

About benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 157269820) has the molecular formula C96H102F4N8O16 and a molecular weight of 1699.90 g/mol. Its IUPAC name is benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 157269820
• Molecular Formula: C96H102F4N8O16
• Molecular Weight: 1699.90 g/mol
• Exact Mass: 1698.73
• IUPAC Name: benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
• SMILES: C[C@@H]1O[C@H](N2c3cc(F)ccc3C(C[C@@H]3CCCN3C(=O)OCc3ccccc3)C2c2[nH]c3cc(F)ccc3c2C[C@@H]2CCCN2C(=O)OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O.C[C@@H]1O[C@H](n2c(-c3[nH]c4cc(F)ccc4c3CC3CCCN3C(=O)OCc3ccccc3)c(C[C@@H]3CCCN3C(=O)OCc3ccccc3)c3ccc(F)cc32)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C48H52F2N4O8.C48H50F2N4O8/c2*1-28-43(55)44(56)45(57)46(62-28)54-40-23-32(50)17-19-36(40)38(25-34-15-9-21-53(34)48(59)61-27-30-12-6-3-7-13-30)42(54)41-37(35-18-16-31(49)22-39(35)51-41)24-33-14-8-20-52(33)47(58)60-26-29-10-4-2-5-11-29/h2-7,10-13,16-19,22-23,28,33-34,38,42-46,51,55-57H,8-9,14-15,20-21,24-27H2,1H3;2-7,10-13,16-19,22-23,28,33-34,43-46,51,55-57H,8-9,14-15,20-21,24-27H2,1H3/t28-,33-,34-,38?,42?,43+,44+,45-,46-;28-,33?,34-,43+,44+,45-,46-/m00/s1
• InChIKey: AYKFSVVMLXAGKN-MPPBOTAXSA-N
• XLogP: 15.21
• TPSA: 297.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1699.90
LogP ≤ 5	15.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (CID 157269820) is benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is C[C@@H]1O[C@H](N2c3cc(F)ccc3C(C[C@@H]3CCCN3C(=O)OCc3ccccc3)C2c2[nH]c3cc(F)ccc3c2C[C@@H]2CCCN2C(=O)OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O.C[C@@H]1O[C@H](n2c(-c3[nH]c4cc(F)ccc4c3CC3CCCN3C(=O)OCc3ccccc3)c(C[C@@H]3CCCN3C(=O)OCc3ccccc3)c3ccc(F)cc32)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?

The InChIKey is AYKFSVVMLXAGKN-MPPBOTAXSA-N. The full InChI is InChI=1S/C48H52F2N4O8.C48H50F2N4O8/c2*1-28-43(55)44(56)45(57)46(62-28)54-40-23-32(50)17-19-36(40)38(25-34-15-9-21-53(34)48(59)61-27-30-12-6-3-7-13-30)42(54)41-37(35-18-16-31(49)22-39(35)51-41)24-33-14-8-20-52(33)47(58)60-26-29-10-4-2-5-11-29/h2-7,10-13,16-19,22-23,28,33-34,38,42-46,51,55-57H,8-9,14-15,20-21,24-27H2,1H3;2-7,10-13,16-19,22-23,28,33-34,43-46,51,55-57H,8-9,14-15,20-21,24-27H2,1H3/t28-,33-,34-,38?,42?,43+,44+,45-,46-;28-,33?,34-,43+,44+,45-,46-/m00/s1.

What are the key properties of benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?

benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 1699.90 g/mol, XLogP of 15.21, 20 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate;benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157269820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).