ethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate

C28H29NO3 — CID 59066129

IUPACethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)c2ccccc2n1Cc1cccc(O)c1
InChIInChI=1S/C28H29NO3/c1-5-32-27(31)26-25(20-13-15-21(16-14-20)28(2,3)4)23-11-6-7-12-24(23)29(26)18-19-9-8-10-22(30)17-19/h6-17,30H,5,18H2,1-4H3
InChIKeyJSGCHVBCDZBWOE-UHFFFAOYSA-N
MW427.54 g/mol
LogP6.54
Rot. Bonds5

About ethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate

ethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate (PubChem CID 59066129) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is ethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate
PubChem CID59066129
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Nameethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)c2ccccc2n1Cc1cccc(O)c1
InChIInChI=1S/C28H29NO3/c1-5-32-27(31)26-25(20-13-15-21(16-14-20)28(2,3)4)23-11-6-7-12-24(23)29(26)18-19-9-8-10-22(30)17-19/h6-17,30H,5,18H2,1-4H3
InChIKeyJSGCHVBCDZBWOE-UHFFFAOYSA-N
XLogP6.54
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)indole-2-carboxylate
CID 59494010
3-(4-tert-butylphenyl)-1-[[3-(4-ethoxycarbonylpiperazin-1-yl)phenyl]methyl]indole-2-carboxylic acid
CID 24946221
ethyl 5-hydroxy-3-(4-methoxyphenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 59066138
3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-phenylmethoxyphenyl]methyl]indole-2-carboxylic acid
CID 24947095
ethyl 3-(4-cyclopropylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 22676831
ethyl 3-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-1-methylindole-2-carboxylate
CID 142136114
3-(2-ethoxycarbonyl-3-phenylindol-1-yl)propyl-dimethylazanium chloride
CID 10500398
ethyl 1-benzyl-4-hydroxy-2-oxoquinoline-3-carboxylate
CID 54711837
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
methyl 3-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzoate
CID 84571429
3-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 59066130
diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 67238833

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate?
The IUPAC name of ethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate (CID 59066129) is ethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate?
The canonical SMILES for ethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate is CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)c2ccccc2n1Cc1cccc(O)c1.
What is the InChIKey of ethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate?
The InChIKey is JSGCHVBCDZBWOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3/c1-5-32-27(31)26-25(20-13-15-21(16-14-20)28(2,3)4)23-11-6-7-12-24(23)29(26)18-19-9-8-10-22(30)17-19/h6-17,30H,5,18H2,1-4H3.
What are the key properties of ethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate?
ethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate has a molecular weight of 427.54 g/mol, XLogP of 6.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate is sourced from PubChem (CID 59066129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).