ethyl 3-[4-[bis(1H-indol-3-yl)methyl]-2-methoxyphenoxy]propanoate

C29H28N2O4 — CID 102312560

IUPACethyl 3-[4-[bis(1H-indol-3-yl)methyl]-2-methoxyphenoxy]propanoate
SMILESCCOC(=O)CCOc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C29H28N2O4/c1-3-34-28(32)14-15-35-26-13-12-19(16-27(26)33-2)29(22-17-30-24-10-6-4-8-20(22)24)23-18-31-25-11-7-5-9-21(23)25/h4-13,16-18,29-31H,3,14-15H2,1-2H3
InChIKeyYEIPXZITAJHJMC-UHFFFAOYSA-N
MW468.55 g/mol
LogP6.17
Rot. Bonds9

About ethyl 3-[4-[bis(1H-indol-3-yl)methyl]-2-methoxyphenoxy]propanoate

ethyl 3-[4-[bis(1H-indol-3-yl)methyl]-2-methoxyphenoxy]propanoate (PubChem CID 102312560) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is ethyl 3-[4-[bis(1H-indol-3-yl)methyl]-2-methoxyphenoxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[bis(1H-indol-3-yl)methyl]-2-methoxyphenoxy]propanoate
PubChem CID102312560
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Nameethyl 3-[4-[bis(1H-indol-3-yl)methyl]-2-methoxyphenoxy]propanoate
SMILESCCOC(=O)CCOc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C29H28N2O4/c1-3-34-28(32)14-15-35-26-13-12-19(16-27(26)33-2)29(22-17-30-24-10-6-4-8-20(22)24)23-18-31-25-11-7-5-9-21(23)25/h4-13,16-18,29-31H,3,14-15H2,1-2H3
InChIKeyYEIPXZITAJHJMC-UHFFFAOYSA-N
XLogP6.17
TPSA76.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[bis(1H-indol-3-yl)methyl]-2-ethoxyphenoxy]acetic acid
CID 2907269
2-[2-[(3,4-dimethoxyphenyl)-(1H-indol-3-yl)methyl]-4,5-dimethoxyphenyl]ethanol
CID 102203268
N-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 29204635
4-ethoxy-N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methoxybenzamide
CID 46521063
N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 60606874
N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119692889
3-(carbamoylamino)-N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(2-methylphenyl)propanamide
CID 42953197
N-[2-[[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 26996376
1-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 47014420
N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 55435875
[3-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-3-oxopropyl]azanium
CID 4201976
N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 35573472

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[bis(1H-indol-3-yl)methyl]-2-methoxyphenoxy]propanoate?
The IUPAC name of ethyl 3-[4-[bis(1H-indol-3-yl)methyl]-2-methoxyphenoxy]propanoate (CID 102312560) is ethyl 3-[4-[bis(1H-indol-3-yl)methyl]-2-methoxyphenoxy]propanoate.
What is the SMILES notation for ethyl 3-[4-[bis(1H-indol-3-yl)methyl]-2-methoxyphenoxy]propanoate?
The canonical SMILES for ethyl 3-[4-[bis(1H-indol-3-yl)methyl]-2-methoxyphenoxy]propanoate is CCOC(=O)CCOc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1OC.
What is the InChIKey of ethyl 3-[4-[bis(1H-indol-3-yl)methyl]-2-methoxyphenoxy]propanoate?
The InChIKey is YEIPXZITAJHJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-3-34-28(32)14-15-35-26-13-12-19(16-27(26)33-2)29(22-17-30-24-10-6-4-8-20(22)24)23-18-31-25-11-7-5-9-21(23)25/h4-13,16-18,29-31H,3,14-15H2,1-2H3.
What are the key properties of ethyl 3-[4-[bis(1H-indol-3-yl)methyl]-2-methoxyphenoxy]propanoate?
ethyl 3-[4-[bis(1H-indol-3-yl)methyl]-2-methoxyphenoxy]propanoate has a molecular weight of 468.55 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[bis(1H-indol-3-yl)methyl]-2-methoxyphenoxy]propanoate is sourced from PubChem (CID 102312560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).