ethyl (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoate

C26H28N2O4 — CID 11729721

IUPACethyl (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCCn2c3ccccc3c3ccncc32)cc1)OCC
InChIInChI=1S/C26H28N2O4/c1-3-30-25(26(29)31-4-2)17-19-9-11-20(12-10-19)32-16-15-28-23-8-6-5-7-21(23)22-13-14-27-18-24(22)28/h5-14,18,25H,3-4,15-17H2,1-2H3/t25-/m0/s1
InChIKeyBEKNPMOLLVBFHO-VWLOTQADSA-N
MW432.52 g/mol
LogP4.78
Rot. Bonds10

About ethyl (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoate

ethyl (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoate (PubChem CID 11729721) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is ethyl (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoate
PubChem CID11729721
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Nameethyl (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(OCCn2c3ccccc3c3ccncc32)cc1)OCC
InChIInChI=1S/C26H28N2O4/c1-3-30-25(26(29)31-4-2)17-19-9-11-20(12-10-19)32-16-15-28-23-8-6-5-7-21(23)22-13-14-27-18-24(22)28/h5-14,18,25H,3-4,15-17H2,1-2H3/t25-/m0/s1
InChIKeyBEKNPMOLLVBFHO-VWLOTQADSA-N
XLogP4.78
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid
CID 70120871
2,2-dimethyl-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid
CID 101399148
ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate
CID 160733152
2-ethoxy-2-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid
CID 70208431
ethyl 2-ethoxy-3-[4-[2-[3-phenyl-2,5-di(propan-2-yl)pyrrol-1-yl]ethoxy]phenyl]propanoate
CID 10228297
ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-3-phenylmethoxypyrrol-1-yl)ethoxy]phenyl]propanoate
CID 22168698
ethyl 3-[4-[2-(2-methyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]-2-phenoxypropanoate
CID 54415396
[2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoyl]oxyazanium
CID 163795770
ethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate
CID 22137694
ethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 22168762
ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
ethyl 3-[4-[2-(5,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ylidene)ethoxy]phenyl]-2-ethoxypropanoate
CID 54326656

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoate?
The IUPAC name of ethyl (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoate (CID 11729721) is ethyl (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoate?
The canonical SMILES for ethyl (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoate is CCOC(=O)[C@H](Cc1ccc(OCCn2c3ccccc3c3ccncc32)cc1)OCC.
What is the InChIKey of ethyl (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoate?
The InChIKey is BEKNPMOLLVBFHO-VWLOTQADSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-3-30-25(26(29)31-4-2)17-19-9-11-20(12-10-19)32-16-15-28-23-8-6-5-7-21(23)22-13-14-27-18-24(22)28/h5-14,18,25H,3-4,15-17H2,1-2H3/t25-/m0/s1.
What are the key properties of ethyl (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoate?
ethyl (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoate has a molecular weight of 432.52 g/mol, XLogP of 4.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoate is sourced from PubChem (CID 11729721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).