tert-butyl 5-methoxy-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate

C21H20F3NO3 — CID 24807322

IUPACtert-butyl 5-methoxy-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate
SMILESCOc1ccc2c(c1)cc(-c1ccc(C(F)(F)F)cc1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C21H20F3NO3/c1-20(2,3)28-19(26)25-17-10-9-16(27-4)11-14(17)12-18(25)13-5-7-15(8-6-13)21(22,23)24/h5-12H,1-4H3
InChIKeyBTYJKXBBOGQVCU-UHFFFAOYSA-N
MW391.39 g/mol
LogP6.12
Rot. Bonds2

About tert-butyl 5-methoxy-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate

tert-butyl 5-methoxy-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate (PubChem CID 24807322) has the molecular formula C21H20F3NO3 and a molecular weight of 391.39 g/mol. Its IUPAC name is tert-butyl 5-methoxy-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methoxy-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate
PubChem CID24807322
Molecular FormulaC21H20F3NO3
Molecular Weight391.39 g/mol
Exact Mass391.14
IUPAC Nametert-butyl 5-methoxy-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate
SMILESCOc1ccc2c(c1)cc(-c1ccc(C(F)(F)F)cc1)n2C(=O)OC(C)(C)C
InChIInChI=1S/C21H20F3NO3/c1-20(2,3)28-19(26)25-17-10-9-16(27-4)11-14(17)12-18(25)13-5-7-15(8-6-13)21(22,23)24/h5-12H,1-4H3
InChIKeyBTYJKXBBOGQVCU-UHFFFAOYSA-N
XLogP6.12
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.39
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methoxy-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-methoxy-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate (CID 24807322) is tert-butyl 5-methoxy-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-methoxy-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-methoxy-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate is COc1ccc2c(c1)cc(-c1ccc(C(F)(F)F)cc1)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methoxy-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate?
The InChIKey is BTYJKXBBOGQVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO3/c1-20(2,3)28-19(26)25-17-10-9-16(27-4)11-14(17)12-18(25)13-5-7-15(8-6-13)21(22,23)24/h5-12H,1-4H3.
What are the key properties of tert-butyl 5-methoxy-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate?
tert-butyl 5-methoxy-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate has a molecular weight of 391.39 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methoxy-2-[4-(trifluoromethyl)phenyl]indole-1-carboxylate is sourced from PubChem (CID 24807322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).