3-methoxy-4-[3-[4-[[1-[(2-oxo-1,3-dioxol-4-yl)methyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide

C29H30F3N5O6S — CID 165177568

About 3-methoxy-4-[3-[4-[[1-[(2-oxo-1,3-dioxol-4-yl)methyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide

3-methoxy-4-[3-[4-[[1-[(2-oxo-1,3-dioxol-4-yl)methyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide (PubChem CID 165177568) has the molecular formula C29H30F3N5O6S and a molecular weight of 633.65 g/mol. Its IUPAC name is 3-methoxy-4-[3-[4-[[1-[(2-oxo-1,3-dioxol-4-yl)methyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide.

Molecular Properties

• Compound Name: 3-methoxy-4-[3-[4-[[1-[(2-oxo-1,3-dioxol-4-yl)methyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
• PubChem CID: 165177568
• Molecular Formula: C29H30F3N5O6S
• Molecular Weight: 633.65 g/mol
• Exact Mass: 633.19
• IUPAC Name: 3-methoxy-4-[3-[4-[[1-[(2-oxo-1,3-dioxol-4-yl)methyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide
• SMILES: COc1cc(S(N)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(Cc4coc(=O)o4)CC3)cccc2n1CC(F)(F)F
• InChI: InChI=1S/C29H30F3N5O6S/c1-41-27-15-22(44(33,39)40)7-8-25(27)34-11-3-4-20-14-23-24(5-2-6-26(23)37(20)18-29(30,31)32)35-19-9-12-36(13-10-19)16-21-17-42-28(38)43-21/h2,5-8,14-15,17,19,34-35H,9-13,16,18H2,1H3,(H2,33,39,40)
• InChIKey: YWSTYEHUMGMSGI-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 144.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.65
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[3-[4-[[1-[(2-oxo-1,3-dioxol-4-yl)methyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

The IUPAC name of 3-methoxy-4-[3-[4-[[1-[(2-oxo-1,3-dioxol-4-yl)methyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide (CID 165177568) is 3-methoxy-4-[3-[4-[[1-[(2-oxo-1,3-dioxol-4-yl)methyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide.

What is the SMILES notation for 3-methoxy-4-[3-[4-[[1-[(2-oxo-1,3-dioxol-4-yl)methyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

The canonical SMILES for 3-methoxy-4-[3-[4-[[1-[(2-oxo-1,3-dioxol-4-yl)methyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide is COc1cc(S(N)(=O)=O)ccc1NCC#Cc1cc2c(NC3CCN(Cc4coc(=O)o4)CC3)cccc2n1CC(F)(F)F.

What is the InChIKey of 3-methoxy-4-[3-[4-[[1-[(2-oxo-1,3-dioxol-4-yl)methyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

The InChIKey is YWSTYEHUMGMSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O6S/c1-41-27-15-22(44(33,39)40)7-8-25(27)34-11-3-4-20-14-23-24(5-2-6-26(23)37(20)18-29(30,31)32)35-19-9-12-36(13-10-19)16-21-17-42-28(38)43-21/h2,5-8,14-15,17,19,34-35H,9-13,16,18H2,1H3,(H2,33,39,40).

What are the key properties of 3-methoxy-4-[3-[4-[[1-[(2-oxo-1,3-dioxol-4-yl)methyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide?

3-methoxy-4-[3-[4-[[1-[(2-oxo-1,3-dioxol-4-yl)methyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide has a molecular weight of 633.65 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-4-[3-[4-[[1-[(2-oxo-1,3-dioxol-4-yl)methyl]piperidin-4-yl]amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfonamide is sourced from PubChem (CID 165177568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).