tert-butyl 4-[1-(6-bromo-1H-benzimidazol-2-yl)-1-cyanoethyl]-5-methoxy-7-methylindole-1-carboxylate

C25H25BrN4O3 — CID 118359939

IUPACtert-butyl 4-[1-(6-bromo-1H-benzimidazol-2-yl)-1-cyanoethyl]-5-methoxy-7-methylindole-1-carboxylate
SMILESCOc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C(C)(C#N)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C25H25BrN4O3/c1-14-11-19(32-6)20(16-9-10-30(21(14)16)23(31)33-24(2,3)4)25(5,13-27)22-28-17-8-7-15(26)12-18(17)29-22/h7-12H,1-6H3,(H,28,29)
InChIKeyLXYIJCJVLOODLA-UHFFFAOYSA-N
MW509.40 g/mol
LogP6.21
Rot. Bonds3

About tert-butyl 4-[1-(6-bromo-1H-benzimidazol-2-yl)-1-cyanoethyl]-5-methoxy-7-methylindole-1-carboxylate

tert-butyl 4-[1-(6-bromo-1H-benzimidazol-2-yl)-1-cyanoethyl]-5-methoxy-7-methylindole-1-carboxylate (PubChem CID 118359939) has the molecular formula C25H25BrN4O3 and a molecular weight of 509.40 g/mol. Its IUPAC name is tert-butyl 4-[1-(6-bromo-1H-benzimidazol-2-yl)-1-cyanoethyl]-5-methoxy-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(6-bromo-1H-benzimidazol-2-yl)-1-cyanoethyl]-5-methoxy-7-methylindole-1-carboxylate
PubChem CID118359939
Molecular FormulaC25H25BrN4O3
Molecular Weight509.40 g/mol
Exact Mass508.11
IUPAC Nametert-butyl 4-[1-(6-bromo-1H-benzimidazol-2-yl)-1-cyanoethyl]-5-methoxy-7-methylindole-1-carboxylate
SMILESCOc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C(C)(C#N)c1nc2ccc(Br)cc2[nH]1
InChIInChI=1S/C25H25BrN4O3/c1-14-11-19(32-6)20(16-9-10-30(21(14)16)23(31)33-24(2,3)4)25(5,13-27)22-28-17-8-7-15(26)12-18(17)29-22/h7-12H,1-6H3,(H,28,29)
InChIKeyLXYIJCJVLOODLA-UHFFFAOYSA-N
XLogP6.21
TPSA92.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.40
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate
CID 86701446
tert-butyl 4-[1-(5-cyano-1H-indol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 141457350
tert-butyl 4-[(5-cyano-1H-indol-2-yl)-hydroxymethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 141457326
tert-butyl 4-[(6-cyano-1H-benzimidazol-2-yl)-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate
CID 126733595
tert-butyl 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 86701489
tert-butyl 4-[1-tert-butylsulfinyl-2-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-tert-butylsulfinyl-2-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]propan-2-yl]-5-methoxy-7-methylindole-1-carboxylate
CID 157325689
tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-methoxyethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 86701503
tert-butyl 5-hydroxy-4,7-dimethylindole-1-carboxylate
CID 176939664
tert-butyl 5-methoxy-7-methylindole-1-carboxylate
CID 100913508
6-bromo-2-(2-methylsulfonylpropan-2-yl)-1H-benzimidazole
CID 64724549
tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-(2-methoxy-2-oxoethoxy)ethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 158788982
tert-butyl 4-[1-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoroethyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[2-(2-acetylhydrazinyl)-2-oxoethoxy]-1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoroethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 158041121

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(6-bromo-1H-benzimidazol-2-yl)-1-cyanoethyl]-5-methoxy-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(6-bromo-1H-benzimidazol-2-yl)-1-cyanoethyl]-5-methoxy-7-methylindole-1-carboxylate (CID 118359939) is tert-butyl 4-[1-(6-bromo-1H-benzimidazol-2-yl)-1-cyanoethyl]-5-methoxy-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(6-bromo-1H-benzimidazol-2-yl)-1-cyanoethyl]-5-methoxy-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(6-bromo-1H-benzimidazol-2-yl)-1-cyanoethyl]-5-methoxy-7-methylindole-1-carboxylate is COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C(C)(C#N)c1nc2ccc(Br)cc2[nH]1.
What is the InChIKey of tert-butyl 4-[1-(6-bromo-1H-benzimidazol-2-yl)-1-cyanoethyl]-5-methoxy-7-methylindole-1-carboxylate?
The InChIKey is LXYIJCJVLOODLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O3/c1-14-11-19(32-6)20(16-9-10-30(21(14)16)23(31)33-24(2,3)4)25(5,13-27)22-28-17-8-7-15(26)12-18(17)29-22/h7-12H,1-6H3,(H,28,29).
What are the key properties of tert-butyl 4-[1-(6-bromo-1H-benzimidazol-2-yl)-1-cyanoethyl]-5-methoxy-7-methylindole-1-carboxylate?
tert-butyl 4-[1-(6-bromo-1H-benzimidazol-2-yl)-1-cyanoethyl]-5-methoxy-7-methylindole-1-carboxylate has a molecular weight of 509.40 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(6-bromo-1H-benzimidazol-2-yl)-1-cyanoethyl]-5-methoxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 118359939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).