[(2R,5S)-5-[3-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-2-iodoindol-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

C42H43IN2O7 — CID 171358313

IUPAC[(2R,5S)-5-[3-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-2-iodoindol-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCCOC(=O)CN(CCc1c(I)n([C@@H]2CC(OC(=O)c3ccc(C)cc3)[C@@H](COC(=O)c3ccc(C)cc3)O2)c2ccccc12)Cc1ccccc1
InChIInChI=1S/C42H43IN2O7/c1-4-49-39(46)26-44(25-30-10-6-5-7-11-30)23-22-34-33-12-8-9-13-35(33)45(40(34)43)38-24-36(52-42(48)32-20-16-29(3)17-21-32)37(51-38)27-50-41(47)31-18-14-28(2)15-19-31/h5-21,36-38H,4,22-27H2,1-3H3/t36?,37-,38+/m1/s1
InChIKeyQQTVKLXMOXZKJE-LXBGAXAESA-N
MW814.72 g/mol
LogP7.84
Rot. Bonds14

About [(2R,5S)-5-[3-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-2-iodoindol-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

[(2R,5S)-5-[3-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-2-iodoindol-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (PubChem CID 171358313) has the molecular formula C42H43IN2O7 and a molecular weight of 814.72 g/mol. Its IUPAC name is [(2R,5S)-5-[3-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-2-iodoindol-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[(2R,5S)-5-[3-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-2-iodoindol-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
PubChem CID171358313
Molecular FormulaC42H43IN2O7
Molecular Weight814.72 g/mol
Exact Mass814.21
IUPAC Name[(2R,5S)-5-[3-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-2-iodoindol-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
SMILESCCOC(=O)CN(CCc1c(I)n([C@@H]2CC(OC(=O)c3ccc(C)cc3)[C@@H](COC(=O)c3ccc(C)cc3)O2)c2ccccc12)Cc1ccccc1
InChIInChI=1S/C42H43IN2O7/c1-4-49-39(46)26-44(25-30-10-6-5-7-11-30)23-22-34-33-12-8-9-13-35(33)45(40(34)43)38-24-36(52-42(48)32-20-16-29(3)17-21-32)37(51-38)27-50-41(47)31-18-14-28(2)15-19-31/h5-21,36-38H,4,22-27H2,1-3H3/t36?,37-,38+/m1/s1
InChIKeyQQTVKLXMOXZKJE-LXBGAXAESA-N
XLogP7.84
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.72
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-5-[3-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-2-iodoindol-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The IUPAC name of [(2R,5S)-5-[3-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-2-iodoindol-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate (CID 171358313) is [(2R,5S)-5-[3-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-2-iodoindol-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [(2R,5S)-5-[3-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-2-iodoindol-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The canonical SMILES for [(2R,5S)-5-[3-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-2-iodoindol-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is CCOC(=O)CN(CCc1c(I)n([C@@H]2CC(OC(=O)c3ccc(C)cc3)[C@@H](COC(=O)c3ccc(C)cc3)O2)c2ccccc12)Cc1ccccc1.
What is the InChIKey of [(2R,5S)-5-[3-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-2-iodoindol-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
The InChIKey is QQTVKLXMOXZKJE-LXBGAXAESA-N. The full InChI is InChI=1S/C42H43IN2O7/c1-4-49-39(46)26-44(25-30-10-6-5-7-11-30)23-22-34-33-12-8-9-13-35(33)45(40(34)43)38-24-36(52-42(48)32-20-16-29(3)17-21-32)37(51-38)27-50-41(47)31-18-14-28(2)15-19-31/h5-21,36-38H,4,22-27H2,1-3H3/t36?,37-,38+/m1/s1.
What are the key properties of [(2R,5S)-5-[3-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-2-iodoindol-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate?
[(2R,5S)-5-[3-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-2-iodoindol-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate has a molecular weight of 814.72 g/mol, XLogP of 7.84, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-5-[3-[2-[benzyl-(2-ethoxy-2-oxoethyl)amino]ethyl]-2-iodoindol-1-yl]-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 171358313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).