ethyl 5-hydroxy-2-methyl-1-[2-(4-phenylphenoxy)ethyl]indole-3-carboxylate

C26H25NO4 — CID 1036171

IUPACethyl 5-hydroxy-2-methyl-1-[2-(4-phenylphenoxy)ethyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(CCOc2ccc(-c3ccccc3)cc2)c2ccc(O)cc12
InChIInChI=1S/C26H25NO4/c1-3-30-26(29)25-18(2)27(24-14-11-21(28)17-23(24)25)15-16-31-22-12-9-20(10-13-22)19-7-5-4-6-8-19/h4-14,17,28H,3,15-16H2,1-2H3
InChIKeyCDJUGDDWFFWNEO-UHFFFAOYSA-N
MW415.49 g/mol
LogP5.58
Rot. Bonds7

About ethyl 5-hydroxy-2-methyl-1-[2-(4-phenylphenoxy)ethyl]indole-3-carboxylate

ethyl 5-hydroxy-2-methyl-1-[2-(4-phenylphenoxy)ethyl]indole-3-carboxylate (PubChem CID 1036171) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl 5-hydroxy-2-methyl-1-[2-(4-phenylphenoxy)ethyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-2-methyl-1-[2-(4-phenylphenoxy)ethyl]indole-3-carboxylate
PubChem CID1036171
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Nameethyl 5-hydroxy-2-methyl-1-[2-(4-phenylphenoxy)ethyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(CCOc2ccc(-c3ccccc3)cc2)c2ccc(O)cc12
InChIInChI=1S/C26H25NO4/c1-3-30-26(29)25-18(2)27(24-14-11-21(28)17-23(24)25)15-16-31-22-12-9-20(10-13-22)19-7-5-4-6-8-19/h4-14,17,28H,3,15-16H2,1-2H3
InChIKeyCDJUGDDWFFWNEO-UHFFFAOYSA-N
XLogP5.58
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.49
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-2-methyl-1-[2-(4-phenylphenoxy)ethyl]indole-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-2-methyl-1-[2-(4-phenylphenoxy)ethyl]indole-3-carboxylate (CID 1036171) is ethyl 5-hydroxy-2-methyl-1-[2-(4-phenylphenoxy)ethyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-2-methyl-1-[2-(4-phenylphenoxy)ethyl]indole-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-2-methyl-1-[2-(4-phenylphenoxy)ethyl]indole-3-carboxylate is CCOC(=O)c1c(C)n(CCOc2ccc(-c3ccccc3)cc2)c2ccc(O)cc12.
What is the InChIKey of ethyl 5-hydroxy-2-methyl-1-[2-(4-phenylphenoxy)ethyl]indole-3-carboxylate?
The InChIKey is CDJUGDDWFFWNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO4/c1-3-30-26(29)25-18(2)27(24-14-11-21(28)17-23(24)25)15-16-31-22-12-9-20(10-13-22)19-7-5-4-6-8-19/h4-14,17,28H,3,15-16H2,1-2H3.
What are the key properties of ethyl 5-hydroxy-2-methyl-1-[2-(4-phenylphenoxy)ethyl]indole-3-carboxylate?
ethyl 5-hydroxy-2-methyl-1-[2-(4-phenylphenoxy)ethyl]indole-3-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-2-methyl-1-[2-(4-phenylphenoxy)ethyl]indole-3-carboxylate is sourced from PubChem (CID 1036171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).