[(3S,4R,5R)-3,4,5-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxan-2-yl]methyl 2-(1H-indol-3-yl)acetate

C46H40N4O9 — CID 142492685

IUPAC[(3S,4R,5R)-3,4,5-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxan-2-yl]methyl 2-(1H-indol-3-yl)acetate
SMILESO=C(Cc1c[nH]c2ccccc12)OCC1OC[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H]1OC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C46H40N4O9/c51-41(17-27-21-47-35-13-5-1-9-31(27)35)56-25-39-45(58-43(53)19-29-23-49-37-15-7-3-11-33(29)37)46(59-44(54)20-30-24-50-38-16-8-4-12-34(30)38)40(26-55-39)57-42(52)18-28-22-48-36-14-6-2-10-32(28)36/h1-16,21-24,39-40,45-50H,17-20,25-26H2/t39?,40-,45+,46-/m1/s1
InChIKeyGOORSMZCMZPZJH-HTOLQSCJSA-N
MW792.85 g/mol
LogP6.56
Rot. Bonds13

About [(3S,4R,5R)-3,4,5-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxan-2-yl]methyl 2-(1H-indol-3-yl)acetate

[(3S,4R,5R)-3,4,5-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxan-2-yl]methyl 2-(1H-indol-3-yl)acetate (PubChem CID 142492685) has the molecular formula C46H40N4O9 and a molecular weight of 792.85 g/mol. Its IUPAC name is [(3S,4R,5R)-3,4,5-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxan-2-yl]methyl 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[(3S,4R,5R)-3,4,5-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxan-2-yl]methyl 2-(1H-indol-3-yl)acetate
PubChem CID142492685
Molecular FormulaC46H40N4O9
Molecular Weight792.85 g/mol
Exact Mass792.28
IUPAC Name[(3S,4R,5R)-3,4,5-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxan-2-yl]methyl 2-(1H-indol-3-yl)acetate
SMILESO=C(Cc1c[nH]c2ccccc12)OCC1OC[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H]1OC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C46H40N4O9/c51-41(17-27-21-47-35-13-5-1-9-31(27)35)56-25-39-45(58-43(53)19-29-23-49-37-15-7-3-11-33(29)37)46(59-44(54)20-30-24-50-38-16-8-4-12-34(30)38)40(26-55-39)57-42(52)18-28-22-48-36-14-6-2-10-32(28)36/h1-16,21-24,39-40,45-50H,17-20,25-26H2/t39?,40-,45+,46-/m1/s1
InChIKeyGOORSMZCMZPZJH-HTOLQSCJSA-N
XLogP6.56
TPSA177.59 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.85
LogP ≤ 56.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1D-1-O-(indol-3-yl)acetyl-myo-inositol
CID 440152
(1H-Indol-3-yl)-acetic acid 2-(2-1H-indol-3-yl-acetoxy)-ethyl ester
CID 582695
Ethyl 2,2-di(1H-indol-3-yl)propanoate
CID 267110
Colletotryptin F
CID 156582376
Indol-3-ylacetylinositol
CID 152656
Fusariumindole B
CID 12427265
2-(2-(3-hydroxy-1-(1H-indol-3-yl)-2-methoxypropyl)-1H-indol-3-yl) acetic acid
CID 156580430
Fusariumindole A
CID 156580974
methyl 2-[2-[3-(2-methoxy-2-oxo-ethyl)-1-[3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]indol-2-yl]-1H-indol-3-yl]acetate
CID 392224
methyl di(1H-indol-3-yl)acetate
CID 9904566
Indole-3-acetic anhydride
CID 57044758
ethyl 2,2,2-tris(1H-indol-3-yl)acetate
CID 400277

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-3,4,5-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxan-2-yl]methyl 2-(1H-indol-3-yl)acetate?
The IUPAC name of [(3S,4R,5R)-3,4,5-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxan-2-yl]methyl 2-(1H-indol-3-yl)acetate (CID 142492685) is [(3S,4R,5R)-3,4,5-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxan-2-yl]methyl 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [(3S,4R,5R)-3,4,5-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxan-2-yl]methyl 2-(1H-indol-3-yl)acetate?
The canonical SMILES for [(3S,4R,5R)-3,4,5-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxan-2-yl]methyl 2-(1H-indol-3-yl)acetate is O=C(Cc1c[nH]c2ccccc12)OCC1OC[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@@H](OC(=O)Cc2c[nH]c3ccccc23)[C@H]1OC(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of [(3S,4R,5R)-3,4,5-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxan-2-yl]methyl 2-(1H-indol-3-yl)acetate?
The InChIKey is GOORSMZCMZPZJH-HTOLQSCJSA-N. The full InChI is InChI=1S/C46H40N4O9/c51-41(17-27-21-47-35-13-5-1-9-31(27)35)56-25-39-45(58-43(53)19-29-23-49-37-15-7-3-11-33(29)37)46(59-44(54)20-30-24-50-38-16-8-4-12-34(30)38)40(26-55-39)57-42(52)18-28-22-48-36-14-6-2-10-32(28)36/h1-16,21-24,39-40,45-50H,17-20,25-26H2/t39?,40-,45+,46-/m1/s1.
What are the key properties of [(3S,4R,5R)-3,4,5-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxan-2-yl]methyl 2-(1H-indol-3-yl)acetate?
[(3S,4R,5R)-3,4,5-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxan-2-yl]methyl 2-(1H-indol-3-yl)acetate has a molecular weight of 792.85 g/mol, XLogP of 6.56, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-3,4,5-tris[[2-(1H-indol-3-yl)acetyl]oxy]oxan-2-yl]methyl 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 142492685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).