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Tert-butyl 4-[1-(5-cyano-1H-indol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate

C26H24F3N3O4 — CID 141457350

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl 4-[1-(5-cyano-1H-indol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate
SMILESCOc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C(O)(c1cc2cc(C#N)ccc2[nH]1)C(F)(F)F
InChIInChI=1S/C26H24F3N3O4/c1-14-10-19(35-5)21(17-8-9-32(22(14)17)23(33)36-24(2,3)4)25(34,26(27,28)29)20-12-16-11-15(13-30)6-7-18(16)31-20/h6-12,31,34H,1-5H3
InChIKeyYJCJJQLEEZAGJI-UHFFFAOYSA-N
MW499.49 g/mol
LogP5.89
Rot. Bonds3

About Tert-butyl 4-[1-(5-cyano-1H-indol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate

Tert-butyl 4-[1-(5-cyano-1H-indol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate (PubChem CID 141457350) has the molecular formula C26H24F3N3O4 and a molecular weight of 499.49 g/mol. Its IUPAC name is tert-butyl 4-[1-(5-cyano-1H-indol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate.

Molecular Properties

Compound NameTert-butyl 4-[1-(5-cyano-1H-indol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate
PubChem CID141457350
Molecular FormulaC26H24F3N3O4
Molecular Weight499.49 g/mol
Exact Mass499.17
IUPAC Nametert-butyl 4-[1-(5-cyano-1H-indol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate
SMILESCOc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C(O)(c1cc2cc(C#N)ccc2[nH]1)C(F)(F)F
InChIInChI=1S/C26H24F3N3O4/c1-14-10-19(35-5)21(17-8-9-32(22(14)17)23(33)36-24(2,3)4)25(34,26(27,28)29)20-12-16-11-15(13-30)6-7-18(16)31-20/h6-12,31,34H,1-5H3
InChIKeyYJCJJQLEEZAGJI-UHFFFAOYSA-N
XLogP5.89
TPSA100.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.49
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl 4-[1-(5-cyano-1H-indol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate?
The IUPAC name of Tert-butyl 4-[1-(5-cyano-1H-indol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate (CID 141457350) is tert-butyl 4-[1-(5-cyano-1H-indol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[1-(5-cyano-1H-indol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[1-(5-cyano-1H-indol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate is COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C(O)(c1cc2cc(C#N)ccc2[nH]1)C(F)(F)F.
What is the InChIKey of Tert-butyl 4-[1-(5-cyano-1H-indol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate?
The InChIKey is YJCJJQLEEZAGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O4/c1-14-10-19(35-5)21(17-8-9-32(22(14)17)23(33)36-24(2,3)4)25(34,26(27,28)29)20-12-16-11-15(13-30)6-7-18(16)31-20/h6-12,31,34H,1-5H3.
What are the key properties of Tert-butyl 4-[1-(5-cyano-1H-indol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate?
Tert-butyl 4-[1-(5-cyano-1H-indol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate has a molecular weight of 499.49 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[1-(5-cyano-1H-indol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 141457350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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