benzyl (2R,4S)-2-[[(3R)-1-acetyl-5-bromo-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate

C50H55BrN4O10 — CID 158913957

IUPACbenzyl (2R,4S)-2-[[(3R)-1-acetyl-5-bromo-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate
SMILESCC(=O)O[C@H]1C[C@@H](C[C@H]2CN(C(C)=O)c3ccc(Br)cc32)N(C(=O)OCc2ccccc2)C1.CC(=O)O[C@H]1C[C@@H](C[C@H]2CN(C(C)=O)c3ccccc32)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C25H27BrN2O5.C25H28N2O5/c1-16(29)27-13-19(23-11-20(26)8-9-24(23)27)10-21-12-22(33-17(2)30)14-28(21)25(31)32-15-18-6-4-3-5-7-18;1-17(28)26-14-20(23-10-6-7-11-24(23)26)12-21-13-22(32-18(2)29)15-27(21)25(30)31-16-19-8-4-3-5-9-19/h3-9,11,19,21-22H,10,12-15H2,1-2H3;3-11,20-22H,12-16H2,1-2H3/t19-,21+,22-;20-,21+,22-/m00/s1
InChIKeyJGZNTXVPAJQWNH-FVAIDFQWSA-N
MW951.91 g/mol
LogP8.50
Rot. Bonds10

About benzyl (2R,4S)-2-[[(3R)-1-acetyl-5-bromo-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate

benzyl (2R,4S)-2-[[(3R)-1-acetyl-5-bromo-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate (PubChem CID 158913957) has the molecular formula C50H55BrN4O10 and a molecular weight of 951.91 g/mol. Its IUPAC name is benzyl (2R,4S)-2-[[(3R)-1-acetyl-5-bromo-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,4S)-2-[[(3R)-1-acetyl-5-bromo-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate
PubChem CID158913957
Molecular FormulaC50H55BrN4O10
Molecular Weight951.91 g/mol
Exact Mass950.31
IUPAC Namebenzyl (2R,4S)-2-[[(3R)-1-acetyl-5-bromo-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate
SMILESCC(=O)O[C@H]1C[C@@H](C[C@H]2CN(C(C)=O)c3ccc(Br)cc32)N(C(=O)OCc2ccccc2)C1.CC(=O)O[C@H]1C[C@@H](C[C@H]2CN(C(C)=O)c3ccccc32)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C25H27BrN2O5.C25H28N2O5/c1-16(29)27-13-19(23-11-20(26)8-9-24(23)27)10-21-12-22(33-17(2)30)14-28(21)25(31)32-15-18-6-4-3-5-7-18;1-17(28)26-14-20(23-10-6-7-11-24(23)26)12-21-13-22(32-18(2)29)15-27(21)25(30)31-16-19-8-4-3-5-9-19/h3-9,11,19,21-22H,10,12-15H2,1-2H3;3-11,20-22H,12-16H2,1-2H3/t19-,21+,22-;20-,21+,22-/m00/s1
InChIKeyJGZNTXVPAJQWNH-FVAIDFQWSA-N
XLogP8.50
TPSA152.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.91
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl (2R,4S)-2-[[(3R)-1-acetyl-5-bromo-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,4S)-2-[[(3R)-1-acetyl-5-bromo-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,4S)-2-[[(3R)-1-acetyl-5-bromo-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate (CID 158913957) is benzyl (2R,4S)-2-[[(3R)-1-acetyl-5-bromo-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,4S)-2-[[(3R)-1-acetyl-5-bromo-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,4S)-2-[[(3R)-1-acetyl-5-bromo-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate is CC(=O)O[C@H]1C[C@@H](C[C@H]2CN(C(C)=O)c3ccc(Br)cc32)N(C(=O)OCc2ccccc2)C1.CC(=O)O[C@H]1C[C@@H](C[C@H]2CN(C(C)=O)c3ccccc32)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2R,4S)-2-[[(3R)-1-acetyl-5-bromo-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate?
The InChIKey is JGZNTXVPAJQWNH-FVAIDFQWSA-N. The full InChI is InChI=1S/C25H27BrN2O5.C25H28N2O5/c1-16(29)27-13-19(23-11-20(26)8-9-24(23)27)10-21-12-22(33-17(2)30)14-28(21)25(31)32-15-18-6-4-3-5-7-18;1-17(28)26-14-20(23-10-6-7-11-24(23)26)12-21-13-22(32-18(2)29)15-27(21)25(30)31-16-19-8-4-3-5-9-19/h3-9,11,19,21-22H,10,12-15H2,1-2H3;3-11,20-22H,12-16H2,1-2H3/t19-,21+,22-;20-,21+,22-/m00/s1.
What are the key properties of benzyl (2R,4S)-2-[[(3R)-1-acetyl-5-bromo-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate?
benzyl (2R,4S)-2-[[(3R)-1-acetyl-5-bromo-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate has a molecular weight of 951.91 g/mol, XLogP of 8.50, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,4S)-2-[[(3R)-1-acetyl-5-bromo-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate;benzyl (2R,4S)-2-[[(3R)-1-acetyl-2,3-dihydroindol-3-yl]methyl]-4-acetyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 158913957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).