tris[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate

C81H75F3N12O11 — CID 90760980

IUPACtris[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@](C)(C(=O)Nc3ccc(C(OC(=O)C(F)(F)F)(c4ccc(NC(=O)[C@](C)(NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)c5ccncc5)cc4)c4ccc(NC(=O)[C@](C)(NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)c5ccncc5)cc4)cc3)c3ccncc3)c2c1
InChIInChI=1S/C81H75F3N12O11/c1-46-61(64-40-58(104-7)22-25-67(64)88-46)43-70(97)94-77(4,49-28-34-85-35-29-49)73(100)91-55-16-10-52(11-17-55)80(107-76(103)81(82,83)84,53-12-18-56(19-13-53)92-74(101)78(5,50-30-36-86-37-31-50)95-71(98)44-62-47(2)89-68-26-23-59(105-8)41-65(62)68)54-14-20-57(21-15-54)93-75(102)79(6,51-32-38-87-39-33-51)96-72(99)45-63-48(3)90-69-27-24-60(106-9)42-66(63)69/h10-42,88-90H,43-45H2,1-9H3,(H,91,100)(H,92,101)(H,93,102)(H,94,97)(H,95,98)(H,96,99)/t77-,78-,79-/m1/s1
InChIKeyPXGIOENDODGUNO-KICFKXOMSA-N
MW1449.56 g/mol
LogP12.30
Rot. Bonds25

About tris[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate

tris[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate (PubChem CID 90760980) has the molecular formula C81H75F3N12O11 and a molecular weight of 1449.56 g/mol. Its IUPAC name is tris[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Nametris[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
PubChem CID90760980
Molecular FormulaC81H75F3N12O11
Molecular Weight1449.56 g/mol
Exact Mass1448.56
IUPAC Nametris[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N[C@@](C)(C(=O)Nc3ccc(C(OC(=O)C(F)(F)F)(c4ccc(NC(=O)[C@](C)(NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)c5ccncc5)cc4)c4ccc(NC(=O)[C@](C)(NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)c5ccncc5)cc4)cc3)c3ccncc3)c2c1
InChIInChI=1S/C81H75F3N12O11/c1-46-61(64-40-58(104-7)22-25-67(64)88-46)43-70(97)94-77(4,49-28-34-85-35-29-49)73(100)91-55-16-10-52(11-17-55)80(107-76(103)81(82,83)84,53-12-18-56(19-13-53)92-74(101)78(5,50-30-36-86-37-31-50)95-71(98)44-62-47(2)89-68-26-23-59(105-8)41-65(62)68)54-14-20-57(21-15-54)93-75(102)79(6,51-32-38-87-39-33-51)96-72(99)45-63-48(3)90-69-27-24-60(106-9)42-66(63)69/h10-42,88-90H,43-45H2,1-9H3,(H,91,100)(H,92,101)(H,93,102)(H,94,97)(H,95,98)(H,96,99)/t77-,78-,79-/m1/s1
InChIKeyPXGIOENDODGUNO-KICFKXOMSA-N
XLogP12.30
TPSA314.63 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001449.56
LogP ≤ 512.30
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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CID 122600659
3-(1H-indol-3-yl)-1-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]pyrrolidine-2,5-dione
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3-(1H-indol-3-yl)-1-[2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 72198192
3-(5-methoxy-1H-indol-3-yl)-1-[4-[3-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]pyrrolidine-2,5-dione
CID 155512422
3-(5-methoxy-1H-indol-3-yl)-1-[3-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]propyl]pyrrolidine-2,5-dione
CID 155522329
3-(5-fluoro-1H-indol-3-yl)-1-[4-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]butyl]pyrrolidine-2,5-dione
CID 155524228
3-(5-methoxy-1H-indol-3-yl)-1-[2-[4-(5-methoxy-1H-indol-3-yl)piperidin-1-yl]ethyl]pyrrolidine-2,5-dione
CID 155524366
1-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-3-(5-methoxy-1H-indol-3-yl)pyrrolidine-2,5-dione
CID 155528236
1-[4-[4-(1H-indol-3-yl)piperidin-1-yl]butyl]-3-(5-methoxy-1H-indol-3-yl)pyrrolidine-2,5-dione
CID 155540807
1-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-3-(5-methoxy-1H-indol-3-yl)pyrrolidine-2,5-dione
CID 155543949
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CID 155544819

Frequently Asked Questions

What is the IUPAC name of tris[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
The IUPAC name of tris[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate (CID 90760980) is tris[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for tris[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
The canonical SMILES for tris[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate is COc1ccc2[nH]c(C)c(CC(=O)N[C@@](C)(C(=O)Nc3ccc(C(OC(=O)C(F)(F)F)(c4ccc(NC(=O)[C@](C)(NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)c5ccncc5)cc4)c4ccc(NC(=O)[C@](C)(NC(=O)Cc5c(C)[nH]c6ccc(OC)cc56)c5ccncc5)cc4)cc3)c3ccncc3)c2c1.
What is the InChIKey of tris[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
The InChIKey is PXGIOENDODGUNO-KICFKXOMSA-N. The full InChI is InChI=1S/C81H75F3N12O11/c1-46-61(64-40-58(104-7)22-25-67(64)88-46)43-70(97)94-77(4,49-28-34-85-35-29-49)73(100)91-55-16-10-52(11-17-55)80(107-76(103)81(82,83)84,53-12-18-56(19-13-53)92-74(101)78(5,50-30-36-86-37-31-50)95-71(98)44-62-47(2)89-68-26-23-59(105-8)41-65(62)68)54-14-20-57(21-15-54)93-75(102)79(6,51-32-38-87-39-33-51)96-72(99)45-63-48(3)90-69-27-24-60(106-9)42-66(63)69/h10-42,88-90H,43-45H2,1-9H3,(H,91,100)(H,92,101)(H,93,102)(H,94,97)(H,95,98)(H,96,99)/t77-,78-,79-/m1/s1.
What are the key properties of tris[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate?
tris[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate has a molecular weight of 1449.56 g/mol, XLogP of 12.30, 25 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-[[(2R)-2-[[2-(5-methoxy-2-methyl-1H-indol-3-yl)acetyl]amino]-2-pyridin-4-ylpropanoyl]amino]phenyl]methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 90760980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).