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

C54H56F2N4O11 — CID 87165606

IUPACbenzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@H](n2c(-c3[nH]c4cc(F)ccc4c3CC3CCCN3C(=O)OCc3ccccc3)c(C[C@@H]3CCCN3C(=O)OCc3ccccc3)c3ccc(F)cc32)[C@H]1OC(C)=O
InChIInChI=1S/C54H56F2N4O11/c1-31-49(69-32(2)61)50(70-33(3)62)51(71-34(4)63)52(68-31)60-46-26-38(56)20-22-42(46)44(28-40-18-12-24-59(40)54(65)67-30-36-15-9-6-10-16-36)48(60)47-43(41-21-19-37(55)25-45(41)57-47)27-39-17-11-23-58(39)53(64)66-29-35-13-7-5-8-14-35/h5-10,13-16,19-22,25-26,31,39-40,49-52,57H,11-12,17-18,23-24,27-30H2,1-4H3/t31-,39?,40-,49+,50+,51-,52-/m0/s1
InChIKeyUAMZBOQWQJXLFR-MPWOGRDISA-N
MW975.05 g/mol
LogP9.47
Rot. Bonds13

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

benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 87165606) has the molecular formula C54H56F2N4O11 and a molecular weight of 975.05 g/mol. Its IUPAC name is benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID87165606
Molecular FormulaC54H56F2N4O11
Molecular Weight975.05 g/mol
Exact Mass974.39
IUPAC Namebenzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@H](n2c(-c3[nH]c4cc(F)ccc4c3CC3CCCN3C(=O)OCc3ccccc3)c(C[C@@H]3CCCN3C(=O)OCc3ccccc3)c3ccc(F)cc32)[C@H]1OC(C)=O
InChIInChI=1S/C54H56F2N4O11/c1-31-49(69-32(2)61)50(70-33(3)62)51(71-34(4)63)52(68-31)60-46-26-38(56)20-22-42(46)44(28-40-18-12-24-59(40)54(65)67-30-36-15-9-6-10-16-36)48(60)47-43(41-21-19-37(55)25-45(41)57-47)27-39-17-11-23-58(39)53(64)66-29-35-13-7-5-8-14-35/h5-10,13-16,19-22,25-26,31,39-40,49-52,57H,11-12,17-18,23-24,27-30H2,1-4H3/t31-,39?,40-,49+,50+,51-,52-/m0/s1
InChIKeyUAMZBOQWQJXLFR-MPWOGRDISA-N
XLogP9.47
TPSA167.93 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.05
LogP ≤ 59.47
H-Bond Donors ≤ 51
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 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate (CID 87165606) is benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-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]-1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H](C)O[C@H](n2c(-c3[nH]c4cc(F)ccc4c3CC3CCCN3C(=O)OCc3ccccc3)c(C[C@@H]3CCCN3C(=O)OCc3ccccc3)c3ccc(F)cc32)[C@H]1OC(C)=O.
What is the InChIKey of benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is UAMZBOQWQJXLFR-MPWOGRDISA-N. The full InChI is InChI=1S/C54H56F2N4O11/c1-31-49(69-32(2)61)50(70-33(3)62)51(71-34(4)63)52(68-31)60-46-26-38(56)20-22-42(46)44(28-40-18-12-24-59(40)54(65)67-30-36-15-9-6-10-16-36)48(60)47-43(41-21-19-37(55)25-45(41)57-47)27-39-17-11-23-58(39)53(64)66-29-35-13-7-5-8-14-35/h5-10,13-16,19-22,25-26,31,39-40,49-52,57H,11-12,17-18,23-24,27-30H2,1-4H3/t31-,39?,40-,49+,50+,51-,52-/m0/s1.
What are the key properties of benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate?
benzyl 2-[[6-fluoro-2-[6-fluoro-3-[[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]methyl]-1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 975.05 g/mol, XLogP of 9.47, 13 rotatable bonds, 1 hydrogen bond donors, and 12 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]-1-[(2S,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]indol-2-yl]-1H-indol-3-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87165606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).