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

C48H52F2N4O8 — CID 163845908

About benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,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]-1H-indol-2-yl]-1-[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 163845908) has the molecular formula C48H52F2N4O8 and a molecular weight of 850.96 g/mol. Its IUPAC name is benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 163845908
• Molecular Formula: C48H52F2N4O8
• Molecular Weight: 850.96 g/mol
• Exact Mass: 850.38
• IUPAC Name: benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate
• SMILES: C[C@@H]1O[C@H](N2c3cc(F)ccc3C(CC3CCCN3C(=O)OCc3ccccc3)C2c2[nH]c3cc(F)ccc3c2C[C@@H]2CCCN2C(=O)OCc2ccccc2)C(O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C48H52F2N4O8/c1-28-43(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/t28-,33-,34?,38?,42?,43+,44+,45?,46-/m0/s1
• InChIKey: OQCWRBYSAWDFMW-YNFGCQIPSA-N
• XLogP: 7.45
• TPSA: 148.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.96
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate (CID 163845908) is benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate is C[C@@H]1O[C@H](N2c3cc(F)ccc3C(CC3CCCN3C(=O)OCc3ccccc3)C2c2[nH]c3cc(F)ccc3c2C[C@@H]2CCCN2C(=O)OCc2ccccc2)C(O)[C@H](O)[C@@H]1O.

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

The InChIKey is OQCWRBYSAWDFMW-YNFGCQIPSA-N. The full InChI is InChI=1S/C48H52F2N4O8/c1-28-43(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/t28-,33-,34?,38?,42?,43+,44+,45?,46-/m0/s1.

What are the key properties of benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,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]-1H-indol-2-yl]-1-[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 850.96 g/mol, XLogP of 7.45, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1H-indol-2-yl]-1-[(2S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3-dihydroindol-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163845908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).