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

C24H22F2N4O4 — CID 126733595

IUPACtert-butyl 4-[(6-cyano-1H-benzimidazol-2-yl)-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate
SMILESCc1cc(OC(F)F)c(C(O)c2nc3ccc(C#N)cc3[nH]2)c2ccn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C24H22F2N4O4/c1-12-9-17(33-22(25)26)18(14-7-8-30(19(12)14)23(32)34-24(2,3)4)20(31)21-28-15-6-5-13(11-27)10-16(15)29-21/h5-10,20,22,31H,1-4H3,(H,28,29)
InChIKeyCORRXYWUNYCQQH-UHFFFAOYSA-N
MW468.46 g/mol
LogP5.16
Rot. Bonds4

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

tert-butyl 4-[(6-cyano-1H-benzimidazol-2-yl)-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate (PubChem CID 126733595) has the molecular formula C24H22F2N4O4 and a molecular weight of 468.46 g/mol. Its IUPAC name is tert-butyl 4-[(6-cyano-1H-benzimidazol-2-yl)-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-cyano-1H-benzimidazol-2-yl)-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate
PubChem CID126733595
Molecular FormulaC24H22F2N4O4
Molecular Weight468.46 g/mol
Exact Mass468.16
IUPAC Nametert-butyl 4-[(6-cyano-1H-benzimidazol-2-yl)-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate
SMILESCc1cc(OC(F)F)c(C(O)c2nc3ccc(C#N)cc3[nH]2)c2ccn(C(=O)OC(C)(C)C)c12
InChIInChI=1S/C24H22F2N4O4/c1-12-9-17(33-22(25)26)18(14-7-8-30(19(12)14)23(32)34-24(2,3)4)20(31)21-28-15-6-5-13(11-27)10-16(15)29-21/h5-10,20,22,31H,1-4H3,(H,28,29)
InChIKeyCORRXYWUNYCQQH-UHFFFAOYSA-N
XLogP5.16
TPSA113.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.46
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[(6-cyano-1H-benzimidazol-2-yl)-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate with MolForge

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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-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate
CID 86701445
tert-butyl 4-[(5-cyano-1H-indol-2-yl)-hydroxymethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 141457326
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-[1-(6-bromo-1H-benzimidazol-2-yl)-1-cyanoethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 118359939
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-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 86701489
2-[(1R,2R)-2-(6-cyano-1H-benzimidazol-2-yl)-1,2-dihydroxyethyl]-3H-benzimidazole-5-carbonitrile
CID 6927993
tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3-methoxy-2-methyl-3-oxopropyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3-methoxy-2-methyl-3-oxopropyl]-5-methoxy-7-methylindole-1-carboxylate
CID 158911053
tert-butyl N-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate
CID 118213920
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-cyano-1H-benzimidazol-2-yl)-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-cyano-1H-benzimidazol-2-yl)-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate (CID 126733595) is tert-butyl 4-[(6-cyano-1H-benzimidazol-2-yl)-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-cyano-1H-benzimidazol-2-yl)-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-cyano-1H-benzimidazol-2-yl)-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate is Cc1cc(OC(F)F)c(C(O)c2nc3ccc(C#N)cc3[nH]2)c2ccn(C(=O)OC(C)(C)C)c12.
What is the InChIKey of tert-butyl 4-[(6-cyano-1H-benzimidazol-2-yl)-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate?
The InChIKey is CORRXYWUNYCQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O4/c1-12-9-17(33-22(25)26)18(14-7-8-30(19(12)14)23(32)34-24(2,3)4)20(31)21-28-15-6-5-13(11-27)10-16(15)29-21/h5-10,20,22,31H,1-4H3,(H,28,29).
What are the key properties of tert-butyl 4-[(6-cyano-1H-benzimidazol-2-yl)-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate?
tert-butyl 4-[(6-cyano-1H-benzimidazol-2-yl)-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate has a molecular weight of 468.46 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-cyano-1H-benzimidazol-2-yl)-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate is sourced from PubChem (CID 126733595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).