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

C28H28BrNO2 — CID 59494010

IUPACethyl 1-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)c2ccccc2n1Cc1cccc(Br)c1
InChIInChI=1S/C28H28BrNO2/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)30(26)18-19-9-8-10-22(29)17-19/h6-17H,5,18H2,1-4H3
InChIKeyOHTJGCNEEYMAIJ-UHFFFAOYSA-N
MW490.44 g/mol
LogP7.59
Rot. Bonds5

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

ethyl 1-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)indole-2-carboxylate (PubChem CID 59494010) has the molecular formula C28H28BrNO2 and a molecular weight of 490.44 g/mol. Its IUPAC name is ethyl 1-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)indole-2-carboxylate
PubChem CID59494010
Molecular FormulaC28H28BrNO2
Molecular Weight490.44 g/mol
Exact Mass489.13
IUPAC Nameethyl 1-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)indole-2-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)c2ccccc2n1Cc1cccc(Br)c1
InChIInChI=1S/C28H28BrNO2/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)30(26)18-19-9-8-10-22(29)17-19/h6-17H,5,18H2,1-4H3
InChIKeyOHTJGCNEEYMAIJ-UHFFFAOYSA-N
XLogP7.59
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.44
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-(4-tert-butylphenyl)-1-[(3-hydroxyphenyl)methyl]indole-2-carboxylate
CID 59066129
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
ethyl 3-(4-cyclopropylthiophen-2-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]indole-2-carboxylate
CID 22676831
3-(4-tert-butylphenyl)-1-[[3-(2-methoxyethoxy)-5-phenylmethoxyphenyl]methyl]indole-2-carboxylic acid
CID 24947095
3-(2-ethoxycarbonyl-3-phenylindol-1-yl)propyl-dimethylazanium chloride
CID 10500398
ethyl 3-(4-tert-butylphenyl)-5-(2-hydroxyethyl)-1-methylindole-2-carboxylate
CID 142136114
9-[(3-bromophenyl)methyl]carbazole-4-carboxamide
CID 174401032
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
3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 10297013

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)indole-2-carboxylate?
The IUPAC name of ethyl 1-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)indole-2-carboxylate (CID 59494010) is ethyl 1-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)indole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)indole-2-carboxylate?
The canonical SMILES for ethyl 1-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)indole-2-carboxylate is CCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)c2ccccc2n1Cc1cccc(Br)c1.
What is the InChIKey of ethyl 1-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)indole-2-carboxylate?
The InChIKey is OHTJGCNEEYMAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrNO2/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)30(26)18-19-9-8-10-22(29)17-19/h6-17H,5,18H2,1-4H3.
What are the key properties of ethyl 1-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)indole-2-carboxylate?
ethyl 1-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)indole-2-carboxylate has a molecular weight of 490.44 g/mol, XLogP of 7.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-bromophenyl)methyl]-3-(4-tert-butylphenyl)indole-2-carboxylate is sourced from PubChem (CID 59494010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).