methyl 3-[2-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-2-oxoacetyl]-1-benzoylindole-4-carboxylate

C41H34N2O12 — CID 53350153

IUPACmethyl 3-[2-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-2-oxoacetyl]-1-benzoylindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(=O)C(=O)N[C@@H]1c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]31)OCO4)cn2C(=O)c1ccccc1
InChIInChI=1S/C41H34N2O12/c1-49-30-13-21(14-31(50-2)37(30)51-3)32-23-15-28-29(55-19-54-28)16-24(23)35(26-18-53-41(48)34(26)32)42-38(45)36(44)25-17-43(39(46)20-9-6-5-7-10-20)27-12-8-11-22(33(25)27)40(47)52-4/h5-17,26,32,34-35H,18-19H2,1-4H3,(H,42,45)/t26-,32+,34-,35+/m0/s1
InChIKeyQMZYRCOPRGEFSE-QZXVGXRASA-N
MW746.73 g/mol
LogP4.85
Rot. Bonds9

About methyl 3-[2-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-2-oxoacetyl]-1-benzoylindole-4-carboxylate

methyl 3-[2-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-2-oxoacetyl]-1-benzoylindole-4-carboxylate (PubChem CID 53350153) has the molecular formula C41H34N2O12 and a molecular weight of 746.73 g/mol. Its IUPAC name is methyl 3-[2-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-2-oxoacetyl]-1-benzoylindole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-2-oxoacetyl]-1-benzoylindole-4-carboxylate
PubChem CID53350153
Molecular FormulaC41H34N2O12
Molecular Weight746.73 g/mol
Exact Mass746.21
IUPAC Namemethyl 3-[2-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-2-oxoacetyl]-1-benzoylindole-4-carboxylate
SMILESCOC(=O)c1cccc2c1c(C(=O)C(=O)N[C@@H]1c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]31)OCO4)cn2C(=O)c1ccccc1
InChIInChI=1S/C41H34N2O12/c1-49-30-13-21(14-31(50-2)37(30)51-3)32-23-15-28-29(55-19-54-28)16-24(23)35(26-18-53-41(48)34(26)32)42-38(45)36(44)25-17-43(39(46)20-9-6-5-7-10-20)27-12-8-11-22(33(25)27)40(47)52-4/h5-17,26,32,34-35H,18-19H2,1-4H3,(H,42,45)/t26-,32+,34-,35+/m0/s1
InChIKeyQMZYRCOPRGEFSE-QZXVGXRASA-N
XLogP4.85
TPSA166.92 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.73
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-2-oxoacetyl]-1-benzoylindole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-2-oxoacetyl]-1-benzoylindole-4-carboxylate?
The IUPAC name of methyl 3-[2-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-2-oxoacetyl]-1-benzoylindole-4-carboxylate (CID 53350153) is methyl 3-[2-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-2-oxoacetyl]-1-benzoylindole-4-carboxylate.
What is the SMILES notation for methyl 3-[2-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-2-oxoacetyl]-1-benzoylindole-4-carboxylate?
The canonical SMILES for methyl 3-[2-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-2-oxoacetyl]-1-benzoylindole-4-carboxylate is COC(=O)c1cccc2c1c(C(=O)C(=O)N[C@@H]1c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]31)OCO4)cn2C(=O)c1ccccc1.
What is the InChIKey of methyl 3-[2-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-2-oxoacetyl]-1-benzoylindole-4-carboxylate?
The InChIKey is QMZYRCOPRGEFSE-QZXVGXRASA-N. The full InChI is InChI=1S/C41H34N2O12/c1-49-30-13-21(14-31(50-2)37(30)51-3)32-23-15-28-29(55-19-54-28)16-24(23)35(26-18-53-41(48)34(26)32)42-38(45)36(44)25-17-43(39(46)20-9-6-5-7-10-20)27-12-8-11-22(33(25)27)40(47)52-4/h5-17,26,32,34-35H,18-19H2,1-4H3,(H,42,45)/t26-,32+,34-,35+/m0/s1.
What are the key properties of methyl 3-[2-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-2-oxoacetyl]-1-benzoylindole-4-carboxylate?
methyl 3-[2-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-2-oxoacetyl]-1-benzoylindole-4-carboxylate has a molecular weight of 746.73 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-2-oxoacetyl]-1-benzoylindole-4-carboxylate is sourced from PubChem (CID 53350153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).