methyl 1-[2-(4-tert-butylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate

C23H27NO4 — CID 17368108

IUPACmethyl 1-[2-(4-tert-butylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n(CCOc2ccc(C(C)(C)C)cc2)c2ccc(O)cc12
InChIInChI=1S/C23H27NO4/c1-15-21(22(26)27-5)19-14-17(25)8-11-20(19)24(15)12-13-28-18-9-6-16(7-10-18)23(2,3)4/h6-11,14,25H,12-13H2,1-5H3
InChIKeyCXOKXFUEMDSWPK-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.82
Rot. Bonds5

About methyl 1-[2-(4-tert-butylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate

methyl 1-[2-(4-tert-butylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate (PubChem CID 17368108) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is methyl 1-[2-(4-tert-butylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-tert-butylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate
PubChem CID17368108
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Namemethyl 1-[2-(4-tert-butylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate
SMILESCOC(=O)c1c(C)n(CCOc2ccc(C(C)(C)C)cc2)c2ccc(O)cc12
InChIInChI=1S/C23H27NO4/c1-15-21(22(26)27-5)19-14-17(25)8-11-20(19)24(15)12-13-28-18-9-6-16(7-10-18)23(2,3)4/h6-11,14,25H,12-13H2,1-5H3
InChIKeyCXOKXFUEMDSWPK-UHFFFAOYSA-N
XLogP4.82
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-tert-butylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate?
The IUPAC name of methyl 1-[2-(4-tert-butylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate (CID 17368108) is methyl 1-[2-(4-tert-butylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-tert-butylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate?
The canonical SMILES for methyl 1-[2-(4-tert-butylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate is COC(=O)c1c(C)n(CCOc2ccc(C(C)(C)C)cc2)c2ccc(O)cc12.
What is the InChIKey of methyl 1-[2-(4-tert-butylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate?
The InChIKey is CXOKXFUEMDSWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-15-21(22(26)27-5)19-14-17(25)8-11-20(19)24(15)12-13-28-18-9-6-16(7-10-18)23(2,3)4/h6-11,14,25H,12-13H2,1-5H3.
What are the key properties of methyl 1-[2-(4-tert-butylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate?
methyl 1-[2-(4-tert-butylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate has a molecular weight of 381.47 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-tert-butylphenoxy)ethyl]-5-hydroxy-2-methylindole-3-carboxylate is sourced from PubChem (CID 17368108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).