[(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethylamino]-4-oxobutanoate

C45H45BrN2O11 — CID 46880560

IUPAC[(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethylamino]-4-oxobutanoate
SMILESCOc1ccc2c(c1)c(CCNC(=O)CCC(=O)O[C@@H]1c3cc4c(cc3[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3C(=O)OC[C@H]31)OCO4)c(C)n2Cc1ccc(Br)cc1
InChIInChI=1S/C45H45BrN2O11/c1-24-29(30-18-28(52-2)10-11-34(30)48(24)21-25-6-8-27(46)9-7-25)14-15-47-39(49)12-13-40(50)59-43-32-20-36-35(57-23-58-36)19-31(32)41(42-33(43)22-56-45(42)51)26-16-37(53-3)44(55-5)38(17-26)54-4/h6-11,16-20,33,41-43H,12-15,21-23H2,1-5H3,(H,47,49)/t33-,41+,42-,43-/m1/s1
InChIKeyUPYXWOBDSLCTIX-JZFWFDOJSA-N
MW869.76 g/mol
LogP7.18
Rot. Bonds14

About [(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethylamino]-4-oxobutanoate

[(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethylamino]-4-oxobutanoate (PubChem CID 46880560) has the molecular formula C45H45BrN2O11 and a molecular weight of 869.76 g/mol. Its IUPAC name is [(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name[(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethylamino]-4-oxobutanoate
PubChem CID46880560
Molecular FormulaC45H45BrN2O11
Molecular Weight869.76 g/mol
Exact Mass868.22
IUPAC Name[(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethylamino]-4-oxobutanoate
SMILESCOc1ccc2c(c1)c(CCNC(=O)CCC(=O)O[C@@H]1c3cc4c(cc3[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3C(=O)OC[C@H]31)OCO4)c(C)n2Cc1ccc(Br)cc1
InChIInChI=1S/C45H45BrN2O11/c1-24-29(30-18-28(52-2)10-11-34(30)48(24)21-25-6-8-27(46)9-7-25)14-15-47-39(49)12-13-40(50)59-43-32-20-36-35(57-23-58-36)19-31(32)41(42-33(43)22-56-45(42)51)26-16-37(53-3)44(55-5)38(17-26)54-4/h6-11,16-20,33,41-43H,12-15,21-23H2,1-5H3,(H,47,49)/t33-,41+,42-,43-/m1/s1
InChIKeyUPYXWOBDSLCTIX-JZFWFDOJSA-N
XLogP7.18
TPSA142.01 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.76
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethylamino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethylamino]-4-oxobutanoate?
The IUPAC name of [(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethylamino]-4-oxobutanoate (CID 46880560) is [(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethylamino]-4-oxobutanoate.
What is the SMILES notation for [(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethylamino]-4-oxobutanoate?
The canonical SMILES for [(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethylamino]-4-oxobutanoate is COc1ccc2c(c1)c(CCNC(=O)CCC(=O)O[C@@H]1c3cc4c(cc3[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]3C(=O)OC[C@H]31)OCO4)c(C)n2Cc1ccc(Br)cc1.
What is the InChIKey of [(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethylamino]-4-oxobutanoate?
The InChIKey is UPYXWOBDSLCTIX-JZFWFDOJSA-N. The full InChI is InChI=1S/C45H45BrN2O11/c1-24-29(30-18-28(52-2)10-11-34(30)48(24)21-25-6-8-27(46)9-7-25)14-15-47-39(49)12-13-40(50)59-43-32-20-36-35(57-23-58-36)19-31(32)41(42-33(43)22-56-45(42)51)26-16-37(53-3)44(55-5)38(17-26)54-4/h6-11,16-20,33,41-43H,12-15,21-23H2,1-5H3,(H,47,49)/t33-,41+,42-,43-/m1/s1.
What are the key properties of [(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethylamino]-4-oxobutanoate?
[(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethylamino]-4-oxobutanoate has a molecular weight of 869.76 g/mol, XLogP of 7.18, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,5aS,8aS,9S)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl] 4-[2-[1-[(4-bromophenyl)methyl]-5-methoxy-2-methylindol-3-yl]ethylamino]-4-oxobutanoate is sourced from PubChem (CID 46880560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).