3-[4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol

C30H37F3N4O5S — CID 130338292

About 3-[4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol

3-[4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol (PubChem CID 130338292) has the molecular formula C30H37F3N4O5S and a molecular weight of 622.71 g/mol. Its IUPAC name is 3-[4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol
• PubChem CID: 130338292
• Molecular Formula: C30H37F3N4O5S
• Molecular Weight: 622.71 g/mol
• Exact Mass: 622.24
• IUPAC Name: 3-[4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol
• SMILES: CCS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CC(O)CO)CC4)cccc3n2CC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C30H37F3N4O5S/c1-3-43(40,41)24-9-10-27(29(17-24)42-2)34-13-5-6-22-16-25-26(7-4-8-28(25)37(22)20-30(31,32)33)35-21-11-14-36(15-12-21)18-23(39)19-38/h4,7-10,16-17,21,23,34-35,38-39H,3,11-15,18-20H2,1-2H3
• InChIKey: RXBOVLXSEGMCFL-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 116.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.71
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol?

The IUPAC name of 3-[4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol (CID 130338292) is 3-[4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol.

What is the SMILES notation for 3-[4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol?

The canonical SMILES for 3-[4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol is CCS(=O)(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(CC(O)CO)CC4)cccc3n2CC(F)(F)F)c(OC)c1.

What is the InChIKey of 3-[4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol?

The InChIKey is RXBOVLXSEGMCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N4O5S/c1-3-43(40,41)24-9-10-27(29(17-24)42-2)34-13-5-6-22-16-25-26(7-4-8-28(25)37(22)20-30(31,32)33)35-21-11-14-36(15-12-21)18-23(39)19-38/h4,7-10,16-17,21,23,34-35,38-39H,3,11-15,18-20H2,1-2H3.

What are the key properties of 3-[4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol?

3-[4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol has a molecular weight of 622.71 g/mol, XLogP of 3.70, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-[3-(4-ethylsulfonyl-2-methoxyanilino)prop-1-ynyl]-1-(2,2,2-trifluoroethyl)indol-4-yl]amino]piperidin-1-yl]propane-1,2-diol is sourced from PubChem (CID 130338292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).