tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-(trifluoromethyl)indole-1-carboxylate

C21H26F6N2O3S — CID 132508210

IUPACtert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-(trifluoromethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C[C@H](NS(=O)C(C)(C)C)C(F)(F)F)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H26F6N2O3S/c1-18(2,3)32-17(30)29-11-12(14-10-13(20(22,23)24)7-8-15(14)29)9-16(21(25,26)27)28-33(31)19(4,5)6/h7-8,10-11,16,28H,9H2,1-6H3/t16-,33?/m0/s1
InChIKeyHRCUNUHCDYGJJI-PKSJVXGASA-N
MW500.51 g/mol
LogP5.97
Rot. Bonds4

About tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-(trifluoromethyl)indole-1-carboxylate

tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-(trifluoromethyl)indole-1-carboxylate (PubChem CID 132508210) has the molecular formula C21H26F6N2O3S and a molecular weight of 500.51 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-(trifluoromethyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-(trifluoromethyl)indole-1-carboxylate
PubChem CID132508210
Molecular FormulaC21H26F6N2O3S
Molecular Weight500.51 g/mol
Exact Mass500.16
IUPAC Nametert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-(trifluoromethyl)indole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(C[C@H](NS(=O)C(C)(C)C)C(F)(F)F)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H26F6N2O3S/c1-18(2,3)32-17(30)29-11-12(14-10-13(20(22,23)24)7-8-15(14)29)9-16(21(25,26)27)28-33(31)19(4,5)6/h7-8,10-11,16,28H,9H2,1-6H3/t16-,33?/m0/s1
InChIKeyHRCUNUHCDYGJJI-PKSJVXGASA-N
XLogP5.97
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.51
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-(trifluoromethyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-(trifluoromethyl)indole-1-carboxylate (CID 132508210) is tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-(trifluoromethyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-(trifluoromethyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-(trifluoromethyl)indole-1-carboxylate is CC(C)(C)OC(=O)n1cc(C[C@H](NS(=O)C(C)(C)C)C(F)(F)F)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-(trifluoromethyl)indole-1-carboxylate?
The InChIKey is HRCUNUHCDYGJJI-PKSJVXGASA-N. The full InChI is InChI=1S/C21H26F6N2O3S/c1-18(2,3)32-17(30)29-11-12(14-10-13(20(22,23)24)7-8-15(14)29)9-16(21(25,26)27)28-33(31)19(4,5)6/h7-8,10-11,16,28H,9H2,1-6H3/t16-,33?/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-(trifluoromethyl)indole-1-carboxylate?
tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-(trifluoromethyl)indole-1-carboxylate has a molecular weight of 500.51 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-(trifluoromethyl)indole-1-carboxylate is sourced from PubChem (CID 132508210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).