tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]indole-1-carboxylate

C54H62F6N6O8 — CID 175853796

IUPACtert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(C/C=C/c3ccc(C(F)(F)F)cn3)cc12.CC(C)(C)OC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(CCCc3ccc(C(F)(F)F)cn3)cc12
InChIInChI=1S/C27H32F3N3O4.C27H30F3N3O4/c2*1-25(2,3)36-23(34)32-21-16-33(24(35)37-26(4,5)6)22-13-10-17(14-20(21)22)8-7-9-19-12-11-18(15-31-19)27(28,29)30/h10-16H,7-9H2,1-6H3,(H,32,34);7,9-16H,8H2,1-6H3,(H,32,34)/b;9-7+
InChIKeyWZTRZDFIGMGGGN-FXDYKFNQSA-N
MW1037.11 g/mol
LogP14.80
Rot. Bonds9

About tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]indole-1-carboxylate

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]indole-1-carboxylate (PubChem CID 175853796) has the molecular formula C54H62F6N6O8 and a molecular weight of 1037.11 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]indole-1-carboxylate
PubChem CID175853796
Molecular FormulaC54H62F6N6O8
Molecular Weight1037.11 g/mol
Exact Mass1036.45
IUPAC Nametert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]indole-1-carboxylate
SMILESCC(C)(C)OC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(C/C=C/c3ccc(C(F)(F)F)cn3)cc12.CC(C)(C)OC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(CCCc3ccc(C(F)(F)F)cn3)cc12
InChIInChI=1S/C27H32F3N3O4.C27H30F3N3O4/c2*1-25(2,3)36-23(34)32-21-16-33(24(35)37-26(4,5)6)22-13-10-17(14-20(21)22)8-7-9-19-12-11-18(15-31-19)27(28,29)30/h10-16H,7-9H2,1-6H3,(H,32,34);7,9-16H,8H2,1-6H3,(H,32,34)/b;9-7+
InChIKeyWZTRZDFIGMGGGN-FXDYKFNQSA-N
XLogP14.80
TPSA164.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.11
LogP ≤ 514.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]indole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]indole-1-carboxylate (CID 175853796) is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]indole-1-carboxylate is CC(C)(C)OC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(C/C=C/c3ccc(C(F)(F)F)cn3)cc12.CC(C)(C)OC(=O)Nc1cn(C(=O)OC(C)(C)C)c2ccc(CCCc3ccc(C(F)(F)F)cn3)cc12.
What is the InChIKey of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]indole-1-carboxylate?
The InChIKey is WZTRZDFIGMGGGN-FXDYKFNQSA-N. The full InChI is InChI=1S/C27H32F3N3O4.C27H30F3N3O4/c2*1-25(2,3)36-23(34)32-21-16-33(24(35)37-26(4,5)6)22-13-10-17(14-20(21)22)8-7-9-19-12-11-18(15-31-19)27(28,29)30/h10-16H,7-9H2,1-6H3,(H,32,34);7,9-16H,8H2,1-6H3,(H,32,34)/b;9-7+.
What are the key properties of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]indole-1-carboxylate?
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]indole-1-carboxylate has a molecular weight of 1037.11 g/mol, XLogP of 14.80, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[(E)-3-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enyl]indole-1-carboxylate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[5-(trifluoromethyl)-2-pyridinyl]propyl]indole-1-carboxylate is sourced from PubChem (CID 175853796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).