2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl 3-(1H-indol-3-yl)propanoate

C48H46N4O8 — CID 146458095

IUPAC2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl 3-(1H-indol-3-yl)propanoate
SMILESO=C(CCc1c[nH]c2ccccc12)OCC(OC(=O)CCc1c[nH]c2ccccc12)C(COC(=O)CCc1c[nH]c2ccccc12)OC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C48H46N4O8/c53-45(21-17-31-25-49-39-13-5-1-9-35(31)39)57-29-43(59-47(55)23-19-33-27-51-41-15-7-3-11-37(33)41)44(60-48(56)24-20-34-28-52-42-16-8-4-12-38(34)42)30-58-46(54)22-18-32-26-50-40-14-6-2-10-36(32)40/h1-16,25-28,43-44,49-52H,17-24,29-30H2
InChIKeyFEXAIXUHBHCMDO-UHFFFAOYSA-N
MW806.92 g/mol
LogP8.35
Rot. Bonds19

About 2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl 3-(1H-indol-3-yl)propanoate

2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl 3-(1H-indol-3-yl)propanoate (PubChem CID 146458095) has the molecular formula C48H46N4O8 and a molecular weight of 806.92 g/mol. Its IUPAC name is 2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl 3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl 3-(1H-indol-3-yl)propanoate
PubChem CID146458095
Molecular FormulaC48H46N4O8
Molecular Weight806.92 g/mol
Exact Mass806.33
IUPAC Name2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl 3-(1H-indol-3-yl)propanoate
SMILESO=C(CCc1c[nH]c2ccccc12)OCC(OC(=O)CCc1c[nH]c2ccccc12)C(COC(=O)CCc1c[nH]c2ccccc12)OC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C48H46N4O8/c53-45(21-17-31-25-49-39-13-5-1-9-35(31)39)57-29-43(59-47(55)23-19-33-27-51-41-15-7-3-11-37(33)41)44(60-48(56)24-20-34-28-52-42-16-8-4-12-38(34)42)30-58-46(54)22-18-32-26-50-40-14-6-2-10-36(32)40/h1-16,25-28,43-44,49-52H,17-24,29-30H2
InChIKeyFEXAIXUHBHCMDO-UHFFFAOYSA-N
XLogP8.35
TPSA168.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.92
LogP ≤ 58.35
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 2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl 3-(1H-indol-3-yl)propanoate?
The IUPAC name of 2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl 3-(1H-indol-3-yl)propanoate (CID 146458095) is 2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl 3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for 2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl 3-(1H-indol-3-yl)propanoate?
The canonical SMILES for 2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl 3-(1H-indol-3-yl)propanoate is O=C(CCc1c[nH]c2ccccc12)OCC(OC(=O)CCc1c[nH]c2ccccc12)C(COC(=O)CCc1c[nH]c2ccccc12)OC(=O)CCc1c[nH]c2ccccc12.
What is the InChIKey of 2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl 3-(1H-indol-3-yl)propanoate?
The InChIKey is FEXAIXUHBHCMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N4O8/c53-45(21-17-31-25-49-39-13-5-1-9-35(31)39)57-29-43(59-47(55)23-19-33-27-51-41-15-7-3-11-37(33)41)44(60-48(56)24-20-34-28-52-42-16-8-4-12-38(34)42)30-58-46(54)22-18-32-26-50-40-14-6-2-10-36(32)40/h1-16,25-28,43-44,49-52H,17-24,29-30H2.
What are the key properties of 2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl 3-(1H-indol-3-yl)propanoate?
2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl 3-(1H-indol-3-yl)propanoate has a molecular weight of 806.92 g/mol, XLogP of 8.35, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris[3-(1H-indol-3-yl)propanoyloxy]butyl 3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 146458095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).