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

C32H41F3N4O4 — CID 130361550

IUPAC2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethanol
SMILESCOc1cc(C)ccc1NCC#Cc1cc2c(NC3CCN(CCOCCOCCO)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C32H41F3N4O4/c1-24-8-9-29(31(21-24)41-2)36-12-4-5-26-22-27-28(6-3-7-30(27)39(26)23-32(33,34)35)37-25-10-13-38(14-11-25)15-17-42-19-20-43-18-16-40/h3,6-9,21-22,25,36-37,40H,10-20,23H2,1-2H3
InChIKeyJCVMNDNUNHDJMB-UHFFFAOYSA-N
MW602.70 g/mol
LogP4.89
Rot. Bonds14

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

2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethanol (PubChem CID 130361550) has the molecular formula C32H41F3N4O4 and a molecular weight of 602.70 g/mol. Its IUPAC name is 2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethanol
PubChem CID130361550
Molecular FormulaC32H41F3N4O4
Molecular Weight602.70 g/mol
Exact Mass602.31
IUPAC Name2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethanol
SMILESCOc1cc(C)ccc1NCC#Cc1cc2c(NC3CCN(CCOCCOCCO)CC3)cccc2n1CC(F)(F)F
InChIInChI=1S/C32H41F3N4O4/c1-24-8-9-29(31(21-24)41-2)36-12-4-5-26-22-27-28(6-3-7-30(27)39(26)23-32(33,34)35)37-25-10-13-38(14-11-25)15-17-42-19-20-43-18-16-40/h3,6-9,21-22,25,36-37,40H,10-20,23H2,1-2H3
InChIKeyJCVMNDNUNHDJMB-UHFFFAOYSA-N
XLogP4.89
TPSA80.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.70
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[2-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethanol?
The IUPAC name of 2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethanol (CID 130361550) is 2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethanol?
The canonical SMILES for 2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethanol is COc1cc(C)ccc1NCC#Cc1cc2c(NC3CCN(CCOCCOCCO)CC3)cccc2n1CC(F)(F)F.
What is the InChIKey of 2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethanol?
The InChIKey is JCVMNDNUNHDJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41F3N4O4/c1-24-8-9-29(31(21-24)41-2)36-12-4-5-26-22-27-28(6-3-7-30(27)39(26)23-32(33,34)35)37-25-10-13-38(14-11-25)15-17-42-19-20-43-18-16-40/h3,6-9,21-22,25,36-37,40H,10-20,23H2,1-2H3.
What are the key properties of 2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethanol?
2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethanol has a molecular weight of 602.70 g/mol, XLogP of 4.89, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[[2-[3-(2-methoxy-4-methylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethoxy]ethoxy]ethanol is sourced from PubChem (CID 130361550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).