2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethanol

C30H37F3N4O5S — CID 130337853

IUPAC2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethanol
SMILESCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(CCOCCO)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C30H37F3N4O5S/c1-41-29-20-24(43(2,39)40)8-9-27(29)34-12-4-5-23-19-25-26(6-3-7-28(25)37(23)21-30(31,32)33)35-22-10-13-36(14-11-22)15-17-42-18-16-38/h3,6-9,19-20,22,34-35,38H,10-18,21H2,1-2H3
InChIKeyJFNYNJINIDZAFY-UHFFFAOYSA-N
MW622.71 g/mol
LogP3.96
Rot. Bonds12

About 2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethanol

2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethanol (PubChem CID 130337853) has the molecular formula C30H37F3N4O5S and a molecular weight of 622.71 g/mol. Its IUPAC name is 2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethanol
PubChem CID130337853
Molecular FormulaC30H37F3N4O5S
Molecular Weight622.71 g/mol
Exact Mass622.24
IUPAC Name2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethanol
SMILESCOc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(CCOCCO)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C30H37F3N4O5S/c1-41-29-20-24(43(2,39)40)8-9-27(29)34-12-4-5-23-19-25-26(6-3-7-28(25)37(23)21-30(31,32)33)35-22-10-13-36(14-11-22)15-17-42-18-16-38/h3,6-9,19-20,22,34-35,38H,10-18,21H2,1-2H3
InChIKeyJFNYNJINIDZAFY-UHFFFAOYSA-N
XLogP3.96
TPSA105.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.71
LogP ≤ 53.96
H-Bond Donors ≤ 53
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-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethanol?
The IUPAC name of 2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethanol (CID 130337853) is 2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethanol?
The canonical SMILES for 2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethanol is COc1cc(S(C)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(CCOCCO)CC3)cccc2n1CC(F)(F)F.
What is the InChIKey of 2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethanol?
The InChIKey is JFNYNJINIDZAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O5S/c1-41-29-20-24(43(2,39)40)8-9-27(29)34-12-4-5-23-19-25-26(6-3-7-28(25)37(23)21-30(31,32)33)35-22-10-13-36(14-11-22)15-17-42-18-16-38/h3,6-9,19-20,22,34-35,38H,10-18,21H2,1-2H3.
What are the key properties of 2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethanol?
2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethanol has a molecular weight of 622.71 g/mol, XLogP of 3.96, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[2-[3-(2-methoxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethanol is sourced from PubChem (CID 130337853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).