methyl 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoate

C28H26N2O3 — CID 22558820

IUPACmethyl 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCc2c[nH]c3ccccc23)c(-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C28H26N2O3/c1-32-28(31)11-7-19-6-10-27(24(16-19)20-8-9-25-21(17-20)12-14-29-25)33-15-13-22-18-30-26-5-3-2-4-23(22)26/h2-6,8-10,12,14,16-18,29-30H,7,11,13,15H2,1H3
InChIKeySSAFZJUKEPDDFM-UHFFFAOYSA-N
MW438.53 g/mol
LogP6.04
Rot. Bonds8

About methyl 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoate

methyl 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoate (PubChem CID 22558820) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is methyl 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoate
PubChem CID22558820
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Namemethyl 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCCc2c[nH]c3ccccc23)c(-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C28H26N2O3/c1-32-28(31)11-7-19-6-10-27(24(16-19)20-8-9-25-21(17-20)12-14-29-25)33-15-13-22-18-30-26-5-3-2-4-23(22)26/h2-6,8-10,12,14,16-18,29-30H,7,11,13,15H2,1H3
InChIKeySSAFZJUKEPDDFM-UHFFFAOYSA-N
XLogP6.04
TPSA67.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoate (CID 22558820) is methyl 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoate is COC(=O)CCc1ccc(OCCc2c[nH]c3ccccc23)c(-c2ccc3[nH]ccc3c2)c1.
What is the InChIKey of methyl 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoate?
The InChIKey is SSAFZJUKEPDDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-32-28(31)11-7-19-6-10-27(24(16-19)20-8-9-25-21(17-20)12-14-29-25)33-15-13-22-18-30-26-5-3-2-4-23(22)26/h2-6,8-10,12,14,16-18,29-30H,7,11,13,15H2,1H3.
What are the key properties of methyl 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoate?
methyl 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoate has a molecular weight of 438.53 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(1H-indol-5-yl)-4-[2-(1H-indol-3-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 22558820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).