methyl 2-[4-[4-[6-(6-bromo-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]cyclohexyl]acetate

C27H26BrN3O2 — CID 56959359

IUPACmethyl 2-[4-[4-[6-(6-bromo-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(-c3ccc(-c4nc5ccc(Br)cc5[nH]4)nc3)cc2)CC1
InChIInChI=1S/C27H26BrN3O2/c1-33-26(32)14-17-2-4-18(5-3-17)19-6-8-20(9-7-19)21-10-12-24(29-16-21)27-30-23-13-11-22(28)15-25(23)31-27/h6-13,15-18H,2-5,14H2,1H3,(H,30,31)
InChIKeyULOZGBCZURWZJN-UHFFFAOYSA-N
MW504.43 g/mol
LogP6.89
Rot. Bonds5

About methyl 2-[4-[4-[6-(6-bromo-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]cyclohexyl]acetate

methyl 2-[4-[4-[6-(6-bromo-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]cyclohexyl]acetate (PubChem CID 56959359) has the molecular formula C27H26BrN3O2 and a molecular weight of 504.43 g/mol. Its IUPAC name is methyl 2-[4-[4-[6-(6-bromo-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[4-[6-(6-bromo-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]cyclohexyl]acetate
PubChem CID56959359
Molecular FormulaC27H26BrN3O2
Molecular Weight504.43 g/mol
Exact Mass503.12
IUPAC Namemethyl 2-[4-[4-[6-(6-bromo-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]cyclohexyl]acetate
SMILESCOC(=O)CC1CCC(c2ccc(-c3ccc(-c4nc5ccc(Br)cc5[nH]4)nc3)cc2)CC1
InChIInChI=1S/C27H26BrN3O2/c1-33-26(32)14-17-2-4-18(5-3-17)19-6-8-20(9-7-19)21-10-12-24(29-16-21)27-30-23-13-11-22(28)15-25(23)31-27/h6-13,15-18H,2-5,14H2,1H3,(H,30,31)
InChIKeyULOZGBCZURWZJN-UHFFFAOYSA-N
XLogP6.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.43
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-[6-(6-bromo-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]cyclohexyl]acetate?
The IUPAC name of methyl 2-[4-[4-[6-(6-bromo-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]cyclohexyl]acetate (CID 56959359) is methyl 2-[4-[4-[6-(6-bromo-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]cyclohexyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[6-(6-bromo-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]cyclohexyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[6-(6-bromo-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]cyclohexyl]acetate is COC(=O)CC1CCC(c2ccc(-c3ccc(-c4nc5ccc(Br)cc5[nH]4)nc3)cc2)CC1.
What is the InChIKey of methyl 2-[4-[4-[6-(6-bromo-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]cyclohexyl]acetate?
The InChIKey is ULOZGBCZURWZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O2/c1-33-26(32)14-17-2-4-18(5-3-17)19-6-8-20(9-7-19)21-10-12-24(29-16-21)27-30-23-13-11-22(28)15-25(23)31-27/h6-13,15-18H,2-5,14H2,1H3,(H,30,31).
What are the key properties of methyl 2-[4-[4-[6-(6-bromo-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]cyclohexyl]acetate?
methyl 2-[4-[4-[6-(6-bromo-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]cyclohexyl]acetate has a molecular weight of 504.43 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[6-(6-bromo-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]cyclohexyl]acetate is sourced from PubChem (CID 56959359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).