methyl 2-[3-bromo-5-[(2-butylimidazol-1-yl)methyl]-1H-indol-2-yl]benzoate

C24H24BrN3O2 — CID 67941294

IUPACmethyl 2-[3-bromo-5-[(2-butylimidazol-1-yl)methyl]-1H-indol-2-yl]benzoate
SMILESCCCCc1nccn1Cc1ccc2[nH]c(-c3ccccc3C(=O)OC)c(Br)c2c1
InChIInChI=1S/C24H24BrN3O2/c1-3-4-9-21-26-12-13-28(21)15-16-10-11-20-19(14-16)22(25)23(27-20)17-7-5-6-8-18(17)24(29)30-2/h5-8,10-14,27H,3-4,9,15H2,1-2H3
InChIKeyBAUXJOGOOUGYJF-UHFFFAOYSA-N
MW466.38 g/mol
LogP5.97
Rot. Bonds7

About methyl 2-[3-bromo-5-[(2-butylimidazol-1-yl)methyl]-1H-indol-2-yl]benzoate

methyl 2-[3-bromo-5-[(2-butylimidazol-1-yl)methyl]-1H-indol-2-yl]benzoate (PubChem CID 67941294) has the molecular formula C24H24BrN3O2 and a molecular weight of 466.38 g/mol. Its IUPAC name is methyl 2-[3-bromo-5-[(2-butylimidazol-1-yl)methyl]-1H-indol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-bromo-5-[(2-butylimidazol-1-yl)methyl]-1H-indol-2-yl]benzoate
PubChem CID67941294
Molecular FormulaC24H24BrN3O2
Molecular Weight466.38 g/mol
Exact Mass465.11
IUPAC Namemethyl 2-[3-bromo-5-[(2-butylimidazol-1-yl)methyl]-1H-indol-2-yl]benzoate
SMILESCCCCc1nccn1Cc1ccc2[nH]c(-c3ccccc3C(=O)OC)c(Br)c2c1
InChIInChI=1S/C24H24BrN3O2/c1-3-4-9-21-26-12-13-28(21)15-16-10-11-20-19(14-16)22(25)23(27-20)17-7-5-6-8-18(17)24(29)30-2/h5-8,10-14,27H,3-4,9,15H2,1-2H3
InChIKeyBAUXJOGOOUGYJF-UHFFFAOYSA-N
XLogP5.97
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.38
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-bromo-5-[(2-butylimidazol-1-yl)methyl]-1H-indol-2-yl]benzoate?
The IUPAC name of methyl 2-[3-bromo-5-[(2-butylimidazol-1-yl)methyl]-1H-indol-2-yl]benzoate (CID 67941294) is methyl 2-[3-bromo-5-[(2-butylimidazol-1-yl)methyl]-1H-indol-2-yl]benzoate.
What is the SMILES notation for methyl 2-[3-bromo-5-[(2-butylimidazol-1-yl)methyl]-1H-indol-2-yl]benzoate?
The canonical SMILES for methyl 2-[3-bromo-5-[(2-butylimidazol-1-yl)methyl]-1H-indol-2-yl]benzoate is CCCCc1nccn1Cc1ccc2[nH]c(-c3ccccc3C(=O)OC)c(Br)c2c1.
What is the InChIKey of methyl 2-[3-bromo-5-[(2-butylimidazol-1-yl)methyl]-1H-indol-2-yl]benzoate?
The InChIKey is BAUXJOGOOUGYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O2/c1-3-4-9-21-26-12-13-28(21)15-16-10-11-20-19(14-16)22(25)23(27-20)17-7-5-6-8-18(17)24(29)30-2/h5-8,10-14,27H,3-4,9,15H2,1-2H3.
What are the key properties of methyl 2-[3-bromo-5-[(2-butylimidazol-1-yl)methyl]-1H-indol-2-yl]benzoate?
methyl 2-[3-bromo-5-[(2-butylimidazol-1-yl)methyl]-1H-indol-2-yl]benzoate has a molecular weight of 466.38 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-bromo-5-[(2-butylimidazol-1-yl)methyl]-1H-indol-2-yl]benzoate is sourced from PubChem (CID 67941294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).