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

C21H29F3N2O3S — CID 132508200

IUPACtert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-methylindole-1-carboxylate
SMILESCc1ccc2c(c1)c(C[C@H](NS(=O)C(C)(C)C)C(F)(F)F)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C21H29F3N2O3S/c1-13-8-9-16-15(10-13)14(12-26(16)18(27)29-19(2,3)4)11-17(21(22,23)24)25-30(28)20(5,6)7/h8-10,12,17,25H,11H2,1-7H3/t17-,30?/m0/s1
InChIKeyJEVQTTVUWVCVMY-ZRYJOUNDSA-N
MW446.54 g/mol
LogP5.26
Rot. Bonds4

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

tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-methylindole-1-carboxylate (PubChem CID 132508200) has the molecular formula C21H29F3N2O3S and a molecular weight of 446.54 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-methylindole-1-carboxylate
PubChem CID132508200
Molecular FormulaC21H29F3N2O3S
Molecular Weight446.54 g/mol
Exact Mass446.19
IUPAC Nametert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-methylindole-1-carboxylate
SMILESCc1ccc2c(c1)c(C[C@H](NS(=O)C(C)(C)C)C(F)(F)F)cn2C(=O)OC(C)(C)C
InChIInChI=1S/C21H29F3N2O3S/c1-13-8-9-16-15(10-13)14(12-26(16)18(27)29-19(2,3)4)11-17(21(22,23)24)25-30(28)20(5,6)7/h8-10,12,17,25H,11H2,1-7H3/t17-,30?/m0/s1
InChIKeyJEVQTTVUWVCVMY-ZRYJOUNDSA-N
XLogP5.26
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.26
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-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-methylindole-1-carboxylate (CID 132508200) is tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-methylindole-1-carboxylate is Cc1ccc2c(c1)c(C[C@H](NS(=O)C(C)(C)C)C(F)(F)F)cn2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-methylindole-1-carboxylate?
The InChIKey is JEVQTTVUWVCVMY-ZRYJOUNDSA-N. The full InChI is InChI=1S/C21H29F3N2O3S/c1-13-8-9-16-15(10-13)14(12-26(16)18(27)29-19(2,3)4)11-17(21(22,23)24)25-30(28)20(5,6)7/h8-10,12,17,25H,11H2,1-7H3/t17-,30?/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-methylindole-1-carboxylate?
tert-butyl 3-[(2S)-2-(tert-butylsulfinylamino)-3,3,3-trifluoropropyl]-5-methylindole-1-carboxylate has a molecular weight of 446.54 g/mol, XLogP of 5.26, 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-methylindole-1-carboxylate is sourced from PubChem (CID 132508200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).