ethyl 4-[4-[bis(1H-indol-3-yl)methyl]phenoxy]butanoate

C29H28N2O3 — CID 57341504

IUPACethyl 4-[4-[bis(1H-indol-3-yl)methyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H28N2O3/c1-2-33-28(32)12-7-17-34-21-15-13-20(14-16-21)29(24-18-30-26-10-5-3-8-22(24)26)25-19-31-27-11-6-4-9-23(25)27/h3-6,8-11,13-16,18-19,29-31H,2,7,12,17H2,1H3
InChIKeyRXZRDFQJCLMFTD-UHFFFAOYSA-N
MW452.55 g/mol
LogP6.55
Rot. Bonds9

About ethyl 4-[4-[bis(1H-indol-3-yl)methyl]phenoxy]butanoate

ethyl 4-[4-[bis(1H-indol-3-yl)methyl]phenoxy]butanoate (PubChem CID 57341504) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is ethyl 4-[4-[bis(1H-indol-3-yl)methyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[bis(1H-indol-3-yl)methyl]phenoxy]butanoate
PubChem CID57341504
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Nameethyl 4-[4-[bis(1H-indol-3-yl)methyl]phenoxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C29H28N2O3/c1-2-33-28(32)12-7-17-34-21-15-13-20(14-16-21)29(24-18-30-26-10-5-3-8-22(24)26)25-19-31-27-11-6-4-9-23(25)27/h3-6,8-11,13-16,18-19,29-31H,2,7,12,17H2,1H3
InChIKeyRXZRDFQJCLMFTD-UHFFFAOYSA-N
XLogP6.55
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.55
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[bis(1H-indol-3-yl)methyl]phenoxy]butanoate?
The IUPAC name of ethyl 4-[4-[bis(1H-indol-3-yl)methyl]phenoxy]butanoate (CID 57341504) is ethyl 4-[4-[bis(1H-indol-3-yl)methyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[4-[bis(1H-indol-3-yl)methyl]phenoxy]butanoate?
The canonical SMILES for ethyl 4-[4-[bis(1H-indol-3-yl)methyl]phenoxy]butanoate is CCOC(=O)CCCOc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of ethyl 4-[4-[bis(1H-indol-3-yl)methyl]phenoxy]butanoate?
The InChIKey is RXZRDFQJCLMFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c1-2-33-28(32)12-7-17-34-21-15-13-20(14-16-21)29(24-18-30-26-10-5-3-8-22(24)26)25-19-31-27-11-6-4-9-23(25)27/h3-6,8-11,13-16,18-19,29-31H,2,7,12,17H2,1H3.
What are the key properties of ethyl 4-[4-[bis(1H-indol-3-yl)methyl]phenoxy]butanoate?
ethyl 4-[4-[bis(1H-indol-3-yl)methyl]phenoxy]butanoate has a molecular weight of 452.55 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[bis(1H-indol-3-yl)methyl]phenoxy]butanoate is sourced from PubChem (CID 57341504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).