tert-butyl 3-[2-[2-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]propanoate

C38H50F3N5O6 — CID 166554922

IUPACtert-butyl 3-[2-[2-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]propanoate
SMILESCNC(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CCOCCOCCC(=O)OC(C)(C)C)CC4)cccc3n2CC(F)(F)F)c(OC)c1
InChIInChI=1S/C38H50F3N5O6/c1-37(2,3)52-35(47)15-20-50-22-23-51-21-19-45-17-13-28(14-18-45)44-31-9-6-10-33-30(31)25-29(46(33)26-38(39,40)41)8-7-16-43-32-12-11-27(36(48)42-4)24-34(32)49-5/h6,9-12,24-25,28,43-44H,13-23,26H2,1-5H3,(H,42,48)
InChIKeyNPGKWMABSHKDEY-UHFFFAOYSA-N
MW729.84 g/mol
LogP5.68
Rot. Bonds16

About tert-butyl 3-[2-[2-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]propanoate (PubChem CID 166554922) has the molecular formula C38H50F3N5O6 and a molecular weight of 729.84 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]propanoate
PubChem CID166554922
Molecular FormulaC38H50F3N5O6
Molecular Weight729.84 g/mol
Exact Mass729.37
IUPAC Nametert-butyl 3-[2-[2-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]propanoate
SMILESCNC(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CCOCCOCCC(=O)OC(C)(C)C)CC4)cccc3n2CC(F)(F)F)c(OC)c1
InChIInChI=1S/C38H50F3N5O6/c1-37(2,3)52-35(47)15-20-50-22-23-51-21-19-45-17-13-28(14-18-45)44-31-9-6-10-33-30(31)25-29(46(33)26-38(39,40)41)8-7-16-43-32-12-11-27(36(48)42-4)24-34(32)49-5/h6,9-12,24-25,28,43-44H,13-23,26H2,1-5H3,(H,42,48)
InChIKeyNPGKWMABSHKDEY-UHFFFAOYSA-N
XLogP5.68
TPSA115.32 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.84
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]propanoate (CID 166554922) is tert-butyl 3-[2-[2-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]propanoate is CNC(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CCOCCOCCC(=O)OC(C)(C)C)CC4)cccc3n2CC(F)(F)F)c(OC)c1.
What is the InChIKey of tert-butyl 3-[2-[2-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]propanoate?
The InChIKey is NPGKWMABSHKDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50F3N5O6/c1-37(2,3)52-35(47)15-20-50-22-23-51-21-19-45-17-13-28(14-18-45)44-31-9-6-10-33-30(31)25-29(46(33)26-38(39,40)41)8-7-16-43-32-12-11-27(36(48)42-4)24-34(32)49-5/h6,9-12,24-25,28,43-44H,13-23,26H2,1-5H3,(H,42,48).
What are the key properties of tert-butyl 3-[2-[2-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]propanoate?
tert-butyl 3-[2-[2-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]propanoate has a molecular weight of 729.84 g/mol, XLogP of 5.68, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-[4-[[2-[3-[2-methoxy-4-(methylcarbamoyl)anilino]prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 166554922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).