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

C44H38N4O8 — CID 142492773

IUPAC[(2R,3S)-2,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate
SMILESO=C(Cc1c[nH]c2ccccc12)OC[C@H](OC(=O)Cc1c[nH]c2ccccc12)[C@@H](COC(=O)Cc1c[nH]c2ccccc12)OC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C44H38N4O8/c49-41(17-27-21-45-35-13-5-1-9-31(27)35)53-25-39(55-43(51)19-29-23-47-37-15-7-3-11-33(29)37)40(56-44(52)20-30-24-48-38-16-8-4-12-34(30)38)26-54-42(50)18-28-22-46-36-14-6-2-10-32(28)36/h1-16,21-24,39-40,45-48H,17-20,25-26H2/t39-,40+
InChIKeyJQKHUKIWTAIBIY-LQDDJWCHSA-N
MW750.81 g/mol
LogP6.79
Rot. Bonds15

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

[(2R,3S)-2,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate (PubChem CID 142492773) has the molecular formula C44H38N4O8 and a molecular weight of 750.81 g/mol. Its IUPAC name is [(2R,3S)-2,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[(2R,3S)-2,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate
PubChem CID142492773
Molecular FormulaC44H38N4O8
Molecular Weight750.81 g/mol
Exact Mass750.27
IUPAC Name[(2R,3S)-2,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate
SMILESO=C(Cc1c[nH]c2ccccc12)OC[C@H](OC(=O)Cc1c[nH]c2ccccc12)[C@@H](COC(=O)Cc1c[nH]c2ccccc12)OC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C44H38N4O8/c49-41(17-27-21-45-35-13-5-1-9-31(27)35)53-25-39(55-43(51)19-29-23-47-37-15-7-3-11-33(29)37)40(56-44(52)20-30-24-48-38-16-8-4-12-34(30)38)26-54-42(50)18-28-22-46-36-14-6-2-10-32(28)36/h1-16,21-24,39-40,45-48H,17-20,25-26H2/t39-,40+
InChIKeyJQKHUKIWTAIBIY-LQDDJWCHSA-N
XLogP6.79
TPSA168.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.81
LogP ≤ 56.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate?
The IUPAC name of [(2R,3S)-2,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate (CID 142492773) is [(2R,3S)-2,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [(2R,3S)-2,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate?
The canonical SMILES for [(2R,3S)-2,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate is O=C(Cc1c[nH]c2ccccc12)OC[C@H](OC(=O)Cc1c[nH]c2ccccc12)[C@@H](COC(=O)Cc1c[nH]c2ccccc12)OC(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of [(2R,3S)-2,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate?
The InChIKey is JQKHUKIWTAIBIY-LQDDJWCHSA-N. The full InChI is InChI=1S/C44H38N4O8/c49-41(17-27-21-45-35-13-5-1-9-31(27)35)53-25-39(55-43(51)19-29-23-47-37-15-7-3-11-33(29)37)40(56-44(52)20-30-24-48-38-16-8-4-12-34(30)38)26-54-42(50)18-28-22-46-36-14-6-2-10-32(28)36/h1-16,21-24,39-40,45-48H,17-20,25-26H2/t39-,40+.
What are the key properties of [(2R,3S)-2,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate?
[(2R,3S)-2,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate has a molecular weight of 750.81 g/mol, XLogP of 6.79, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2,3,4-tris[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 142492773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).