methyl 3-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamoyl]benzoate

C20H18BrN3O3 — CID 99791199

IUPACmethyl 3-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N[C@@H](C)c2ncc(-c3ccc(Br)cc3)[nH]2)c1
InChIInChI=1S/C20H18BrN3O3/c1-12(18-22-11-17(24-18)13-6-8-16(21)9-7-13)23-19(25)14-4-3-5-15(10-14)20(26)27-2/h3-12H,1-2H3,(H,22,24)(H,23,25)/t12-/m0/s1
InChIKeyBQJUALSJFLMYKQ-LBPRGKRZSA-N
MW428.29 g/mol
LogP4.12
Rot. Bonds5

About methyl 3-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamoyl]benzoate

methyl 3-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamoyl]benzoate (PubChem CID 99791199) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is methyl 3-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamoyl]benzoate
PubChem CID99791199
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Namemethyl 3-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N[C@@H](C)c2ncc(-c3ccc(Br)cc3)[nH]2)c1
InChIInChI=1S/C20H18BrN3O3/c1-12(18-22-11-17(24-18)13-6-8-16(21)9-7-13)23-19(25)14-4-3-5-15(10-14)20(26)27-2/h3-12H,1-2H3,(H,22,24)(H,23,25)/t12-/m0/s1
InChIKeyBQJUALSJFLMYKQ-LBPRGKRZSA-N
XLogP4.12
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamoyl]benzoate (CID 99791199) is methyl 3-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamoyl]benzoate is COC(=O)c1cccc(C(=O)N[C@@H](C)c2ncc(-c3ccc(Br)cc3)[nH]2)c1.
What is the InChIKey of methyl 3-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamoyl]benzoate?
The InChIKey is BQJUALSJFLMYKQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18BrN3O3/c1-12(18-22-11-17(24-18)13-6-8-16(21)9-7-13)23-19(25)14-4-3-5-15(10-14)20(26)27-2/h3-12H,1-2H3,(H,22,24)(H,23,25)/t12-/m0/s1.
What are the key properties of methyl 3-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamoyl]benzoate?
methyl 3-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamoyl]benzoate has a molecular weight of 428.29 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamoyl]benzoate is sourced from PubChem (CID 99791199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).