tert-butyl 4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate

C25H25F2N5O3 — CID 86701446

IUPACtert-butyl 4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate
SMILESCc1cc(OC(F)F)c(C(C)(N)c2nc3ccc(C#N)cc3[nH]2)c2ccn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C25H25F2N5O3/c1-13-10-18(34-22(26)27)19(15-8-9-32(20(13)15)23(33)35-24(2,3)4)25(5,29)21-30-16-7-6-14(12-28)11-17(16)31-21/h6-11,22H,29H2,1-5H3,(H,30,31)
InChIKeyISCODQKLSSMFIO-UHFFFAOYSA-N
MW481.50 g/mol
LogP5.30
Rot. Bonds4

About tert-butyl 4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate

tert-butyl 4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate (PubChem CID 86701446) has the molecular formula C25H25F2N5O3 and a molecular weight of 481.50 g/mol. Its IUPAC name is tert-butyl 4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate
PubChem CID86701446
Molecular FormulaC25H25F2N5O3
Molecular Weight481.50 g/mol
Exact Mass481.19
IUPAC Nametert-butyl 4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate
SMILESCc1cc(OC(F)F)c(C(C)(N)c2nc3ccc(C#N)cc3[nH]2)c2ccn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C25H25F2N5O3/c1-13-10-18(34-22(26)27)19(15-8-9-32(20(13)15)23(33)35-24(2,3)4)25(5,29)21-30-16-7-6-14(12-28)11-17(16)31-21/h6-11,22H,29H2,1-5H3,(H,30,31)
InChIKeyISCODQKLSSMFIO-UHFFFAOYSA-N
XLogP5.30
TPSA118.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.50
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[(6-cyano-1H-benzimidazol-2-yl)-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate
CID 126733595
tert-butyl 4-[1-(6-bromo-1H-benzimidazol-2-yl)-1-cyanoethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 118359939
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
[4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-ethyl-7-methylindol-1-yl] thiohypoiodite
CID 126733711
tert-butyl 4-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate
CID 86701445
tert-butyl 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 86701489
2-(1,1,2,2-tetrafluoroethyl)-3H-benzimidazole-5-carbonitrile
CID 79660838
[4-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(methylamino)ethyl]-5,7-dimethylindol-1-yl] thiohypoiodite
CID 126733642
tert-butyl 4-[1-[5-cyano-3-(2-trimethylsilylethoxymethyl)-1H-benzimidazol-3-ium-2-yl]-4-methoxy-3-methyl-4-oxobutyl]-5-methoxy-7-methylindole-1-carboxylate
CID 140620331
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 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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate (CID 86701446) is tert-butyl 4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate is Cc1cc(OC(F)F)c(C(C)(N)c2nc3ccc(C#N)cc3[nH]2)c2ccn(C(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl 4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate?
The InChIKey is ISCODQKLSSMFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O3/c1-13-10-18(34-22(26)27)19(15-8-9-32(20(13)15)23(33)35-24(2,3)4)25(5,29)21-30-16-7-6-14(12-28)11-17(16)31-21/h6-11,22H,29H2,1-5H3,(H,30,31).
What are the key properties of tert-butyl 4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate?
tert-butyl 4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate has a molecular weight of 481.50 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-amino-1-(6-cyano-1H-benzimidazol-2-yl)ethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate is sourced from PubChem (CID 86701446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).