tert-butyl 3-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1H-indol-3-yl]pyrrolidine-1-carboxylate

C23H25F3N4O2 — CID 123885205

IUPACtert-butyl 3-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1H-indol-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c[nH]c3cc(Nc4ccc(C(F)(F)F)nc4)ccc23)C1
InChIInChI=1S/C23H25F3N4O2/c1-22(2,3)32-21(31)30-9-8-14(13-30)18-12-27-19-10-15(4-6-17(18)19)29-16-5-7-20(28-11-16)23(24,25)26/h4-7,10-12,14,27,29H,8-9,13H2,1-3H3
InChIKeyRAWVRNUXKFIBNC-UHFFFAOYSA-N
MW446.47 g/mol
LogP6.05
Rot. Bonds3

About tert-butyl 3-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1H-indol-3-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1H-indol-3-yl]pyrrolidine-1-carboxylate (PubChem CID 123885205) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is tert-butyl 3-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1H-indol-3-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1H-indol-3-yl]pyrrolidine-1-carboxylate
PubChem CID123885205
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Nametert-butyl 3-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1H-indol-3-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c[nH]c3cc(Nc4ccc(C(F)(F)F)nc4)ccc23)C1
InChIInChI=1S/C23H25F3N4O2/c1-22(2,3)32-21(31)30-9-8-14(13-30)18-12-27-19-10-15(4-6-17(18)19)29-16-5-7-20(28-11-16)23(24,25)26/h4-7,10-12,14,27,29H,8-9,13H2,1-3H3
InChIKeyRAWVRNUXKFIBNC-UHFFFAOYSA-N
XLogP6.05
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1H-indol-3-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1H-indol-3-yl]pyrrolidine-1-carboxylate (CID 123885205) is tert-butyl 3-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1H-indol-3-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1H-indol-3-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1H-indol-3-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2c[nH]c3cc(Nc4ccc(C(F)(F)F)nc4)ccc23)C1.
What is the InChIKey of tert-butyl 3-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1H-indol-3-yl]pyrrolidine-1-carboxylate?
The InChIKey is RAWVRNUXKFIBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c1-22(2,3)32-21(31)30-9-8-14(13-30)18-12-27-19-10-15(4-6-17(18)19)29-16-5-7-20(28-11-16)23(24,25)26/h4-7,10-12,14,27,29H,8-9,13H2,1-3H3.
What are the key properties of tert-butyl 3-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1H-indol-3-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1H-indol-3-yl]pyrrolidine-1-carboxylate has a molecular weight of 446.47 g/mol, XLogP of 6.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[[6-(trifluoromethyl)-3-pyridinyl]amino]-1H-indol-3-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123885205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).