tert-butyl 4-[(5-cyano-1H-indol-2-yl)-hydroxymethyl]-5-methoxy-7-methylindole-1-carboxylate

C25H25N3O4 — CID 141457326

IUPACtert-butyl 4-[(5-cyano-1H-indol-2-yl)-hydroxymethyl]-5-methoxy-7-methylindole-1-carboxylate
SMILESCOc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C(O)c1cc2cc(C#N)ccc2[nH]1
InChIInChI=1S/C25H25N3O4/c1-14-10-20(31-5)21(17-8-9-28(22(14)17)24(30)32-25(2,3)4)23(29)19-12-16-11-15(13-26)6-7-18(16)27-19/h6-12,23,27,29H,1-5H3
InChIKeyQJYXVCFKSFSJSK-UHFFFAOYSA-N
MW431.49 g/mol
LogP5.18
Rot. Bonds3

About tert-butyl 4-[(5-cyano-1H-indol-2-yl)-hydroxymethyl]-5-methoxy-7-methylindole-1-carboxylate

tert-butyl 4-[(5-cyano-1H-indol-2-yl)-hydroxymethyl]-5-methoxy-7-methylindole-1-carboxylate (PubChem CID 141457326) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is tert-butyl 4-[(5-cyano-1H-indol-2-yl)-hydroxymethyl]-5-methoxy-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-cyano-1H-indol-2-yl)-hydroxymethyl]-5-methoxy-7-methylindole-1-carboxylate
PubChem CID141457326
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Nametert-butyl 4-[(5-cyano-1H-indol-2-yl)-hydroxymethyl]-5-methoxy-7-methylindole-1-carboxylate
SMILESCOc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C(O)c1cc2cc(C#N)ccc2[nH]1
InChIInChI=1S/C25H25N3O4/c1-14-10-20(31-5)21(17-8-9-28(22(14)17)24(30)32-25(2,3)4)23(29)19-12-16-11-15(13-26)6-7-18(16)27-19/h6-12,23,27,29H,1-5H3
InChIKeyQJYXVCFKSFSJSK-UHFFFAOYSA-N
XLogP5.18
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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-[(6-cyano-1H-benzimidazol-2-yl)-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate
CID 126733595
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-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-[[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate
CID 86701445
tert-butyl 4-[1-(6-bromo-1H-benzimidazol-2-yl)-1-cyanoethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 118359939
tert-butyl 4-[1-(6-cyano-1,7a-dihydroindazol-2-yl)-4-methoxy-4-oxobutyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176667454
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 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 86701489
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-cyano-1H-indol-2-yl)-hydroxymethyl]-5-methoxy-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-cyano-1H-indol-2-yl)-hydroxymethyl]-5-methoxy-7-methylindole-1-carboxylate (CID 141457326) is tert-butyl 4-[(5-cyano-1H-indol-2-yl)-hydroxymethyl]-5-methoxy-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-cyano-1H-indol-2-yl)-hydroxymethyl]-5-methoxy-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-cyano-1H-indol-2-yl)-hydroxymethyl]-5-methoxy-7-methylindole-1-carboxylate is COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C(O)c1cc2cc(C#N)ccc2[nH]1.
What is the InChIKey of tert-butyl 4-[(5-cyano-1H-indol-2-yl)-hydroxymethyl]-5-methoxy-7-methylindole-1-carboxylate?
The InChIKey is QJYXVCFKSFSJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-14-10-20(31-5)21(17-8-9-28(22(14)17)24(30)32-25(2,3)4)23(29)19-12-16-11-15(13-26)6-7-18(16)27-19/h6-12,23,27,29H,1-5H3.
What are the key properties of tert-butyl 4-[(5-cyano-1H-indol-2-yl)-hydroxymethyl]-5-methoxy-7-methylindole-1-carboxylate?
tert-butyl 4-[(5-cyano-1H-indol-2-yl)-hydroxymethyl]-5-methoxy-7-methylindole-1-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 5.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-cyano-1H-indol-2-yl)-hydroxymethyl]-5-methoxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 141457326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).