2-hydroxy-1-[4-[[2-[3-(2-hydroxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone

C27H29F3N4O5S — CID 156712687

IUPAC2-hydroxy-1-[4-[[2-[3-(2-hydroxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone
SMILESCS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(C(=O)CO)CC4)cccc3n2CC(F)(F)F)c(O)c1
InChIInChI=1S/C27H29F3N4O5S/c1-40(38,39)20-7-8-23(25(36)15-20)31-11-3-4-19-14-21-22(5-2-6-24(21)34(19)17-27(28,29)30)32-18-9-12-33(13-10-18)26(37)16-35/h2,5-8,14-15,18,31-32,35-36H,9-13,16-17H2,1H3
InChIKeyJUVRWDMZUXMAKN-UHFFFAOYSA-N
MW578.61 g/mol
LogP3.17
Rot. Bonds7

About 2-hydroxy-1-[4-[[2-[3-(2-hydroxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone

2-hydroxy-1-[4-[[2-[3-(2-hydroxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 156712687) has the molecular formula C27H29F3N4O5S and a molecular weight of 578.61 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[[2-[3-(2-hydroxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[4-[[2-[3-(2-hydroxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone
PubChem CID156712687
Molecular FormulaC27H29F3N4O5S
Molecular Weight578.61 g/mol
Exact Mass578.18
IUPAC Name2-hydroxy-1-[4-[[2-[3-(2-hydroxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone
SMILESCS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(C(=O)CO)CC4)cccc3n2CC(F)(F)F)c(O)c1
InChIInChI=1S/C27H29F3N4O5S/c1-40(38,39)20-7-8-23(25(36)15-20)31-11-3-4-19-14-21-22(5-2-6-24(21)34(19)17-27(28,29)30)32-18-9-12-33(13-10-18)26(37)16-35/h2,5-8,14-15,18,31-32,35-36H,9-13,16-17H2,1H3
InChIKeyJUVRWDMZUXMAKN-UHFFFAOYSA-N
XLogP3.17
TPSA123.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.61
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[[2-[3-(2-hydroxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[4-[[2-[3-(2-hydroxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone (CID 156712687) is 2-hydroxy-1-[4-[[2-[3-(2-hydroxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[4-[[2-[3-(2-hydroxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[4-[[2-[3-(2-hydroxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone is CS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(C(=O)CO)CC4)cccc3n2CC(F)(F)F)c(O)c1.
What is the InChIKey of 2-hydroxy-1-[4-[[2-[3-(2-hydroxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone?
The InChIKey is JUVRWDMZUXMAKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N4O5S/c1-40(38,39)20-7-8-23(25(36)15-20)31-11-3-4-19-14-21-22(5-2-6-24(21)34(19)17-27(28,29)30)32-18-9-12-33(13-10-18)26(37)16-35/h2,5-8,14-15,18,31-32,35-36H,9-13,16-17H2,1H3.
What are the key properties of 2-hydroxy-1-[4-[[2-[3-(2-hydroxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone?
2-hydroxy-1-[4-[[2-[3-(2-hydroxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 578.61 g/mol, XLogP of 3.17, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[[2-[3-(2-hydroxy-4-methylsulfonylanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 156712687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).