2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

C33H41F3N4O5S — CID 130337999

IUPAC2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOCCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C4CCOCC4)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C33H41F3N4O5S/c1-43-19-20-45-32-22-27(46(2,41)42)8-9-30(32)37-14-4-5-26-21-28-29(6-3-7-31(28)40(26)23-33(34,35)36)38-24-10-15-39(16-11-24)25-12-17-44-18-13-25/h3,6-9,21-22,24-25,37-38H,10-20,23H2,1-2H3
InChIKeyGTRWCPVMURAYGA-UHFFFAOYSA-N
MW662.78 g/mol
LogP5.15
Rot. Bonds11

About 2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine

2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (PubChem CID 130337999) has the molecular formula C33H41F3N4O5S and a molecular weight of 662.78 g/mol. Its IUPAC name is 2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.

Molecular Properties

Compound Name2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
PubChem CID130337999
Molecular FormulaC33H41F3N4O5S
Molecular Weight662.78 g/mol
Exact Mass662.27
IUPAC Name2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
SMILESCOCCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C4CCOCC4)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C33H41F3N4O5S/c1-43-19-20-45-32-22-27(46(2,41)42)8-9-30(32)37-14-4-5-26-21-28-29(6-3-7-31(28)40(26)23-33(34,35)36)38-24-10-15-39(16-11-24)25-12-17-44-18-13-25/h3,6-9,21-22,24-25,37-38H,10-20,23H2,1-2H3
InChIKeyGTRWCPVMURAYGA-UHFFFAOYSA-N
XLogP5.15
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.78
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The IUPAC name of 2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine (CID 130337999) is 2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine.
What is the SMILES notation for 2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The canonical SMILES for 2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is COCCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(C4CCOCC4)CC3)cccc2n1CC(F)(F)F.
What is the InChIKey of 2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
The InChIKey is GTRWCPVMURAYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F3N4O5S/c1-43-19-20-45-32-22-27(46(2,41)42)8-9-30(32)37-14-4-5-26-21-28-29(6-3-7-31(28)40(26)23-33(34,35)36)38-24-10-15-39(16-11-24)25-12-17-44-18-13-25/h3,6-9,21-22,24-25,37-38H,10-20,23H2,1-2H3.
What are the key properties of 2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine?
2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine has a molecular weight of 662.78 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(2-methoxyethoxy)-4-methylsulfonylanilino]prop-1-ynyl]-N-[1-(oxan-4-yl)piperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine is sourced from PubChem (CID 130337999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).