[2-hydroxy-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate

C34H31N3O7 — CID 142492738

IUPAC[2-hydroxy-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate
SMILESO=C(Cc1c[nH]c2ccccc12)OCC(O)C(COC(=O)Cc1c[nH]c2ccccc12)OC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C34H31N3O7/c38-30(19-42-32(39)13-21-16-35-27-10-4-1-7-24(21)27)31(44-34(41)15-23-18-37-29-12-6-3-9-26(23)29)20-43-33(40)14-22-17-36-28-11-5-2-8-25(22)28/h1-12,16-18,30-31,35-38H,13-15,19-20H2
InChIKeyKIZMFURGVQVZCD-UHFFFAOYSA-N
MW593.64 g/mol
LogP4.52
Rot. Bonds12

About [2-hydroxy-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate

[2-hydroxy-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate (PubChem CID 142492738) has the molecular formula C34H31N3O7 and a molecular weight of 593.64 g/mol. Its IUPAC name is [2-hydroxy-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate.

Molecular Properties

Compound Name[2-hydroxy-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate
PubChem CID142492738
Molecular FormulaC34H31N3O7
Molecular Weight593.64 g/mol
Exact Mass593.22
IUPAC Name[2-hydroxy-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate
SMILESO=C(Cc1c[nH]c2ccccc12)OCC(O)C(COC(=O)Cc1c[nH]c2ccccc12)OC(=O)Cc1c[nH]c2ccccc12
InChIInChI=1S/C34H31N3O7/c38-30(19-42-32(39)13-21-16-35-27-10-4-1-7-24(21)27)31(44-34(41)15-23-18-37-29-12-6-3-9-26(23)29)20-43-33(40)14-22-17-36-28-11-5-2-8-25(22)28/h1-12,16-18,30-31,35-38H,13-15,19-20H2
InChIKeyKIZMFURGVQVZCD-UHFFFAOYSA-N
XLogP4.52
TPSA146.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.64
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-hydroxy-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate?
The IUPAC name of [2-hydroxy-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate (CID 142492738) is [2-hydroxy-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate.
What is the SMILES notation for [2-hydroxy-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate?
The canonical SMILES for [2-hydroxy-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate is O=C(Cc1c[nH]c2ccccc12)OCC(O)C(COC(=O)Cc1c[nH]c2ccccc12)OC(=O)Cc1c[nH]c2ccccc12.
What is the InChIKey of [2-hydroxy-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate?
The InChIKey is KIZMFURGVQVZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O7/c38-30(19-42-32(39)13-21-16-35-27-10-4-1-7-24(21)27)31(44-34(41)15-23-18-37-29-12-6-3-9-26(23)29)20-43-33(40)14-22-17-36-28-11-5-2-8-25(22)28/h1-12,16-18,30-31,35-38H,13-15,19-20H2.
What are the key properties of [2-hydroxy-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate?
[2-hydroxy-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate has a molecular weight of 593.64 g/mol, XLogP of 4.52, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3,4-bis[[2-(1H-indol-3-yl)acetyl]oxy]butyl] 2-(1H-indol-3-yl)acetate is sourced from PubChem (CID 142492738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).