ethane;N-ethyl-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfinamide

C30H40F3N5O2S — CID 177247172

About ethane;N-ethyl-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfinamide

ethane;N-ethyl-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfinamide (PubChem CID 177247172) has the molecular formula C30H40F3N5O2S and a molecular weight of 591.74 g/mol. Its IUPAC name is ethane;N-ethyl-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfinamide.

Molecular Properties

• Compound Name: ethane;N-ethyl-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfinamide
• PubChem CID: 177247172
• Molecular Formula: C30H40F3N5O2S
• Molecular Weight: 591.74 g/mol
• Exact Mass: 591.29
• IUPAC Name: ethane;N-ethyl-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfinamide
• SMILES: CC.CCNS(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(C)CC4)cccc3n2CC(F)(F)F)c(OC)c1
• InChI: InChI=1S/C28H34F3N5O2S.C2H6/c1-4-33-39(37)22-10-11-25(27(18-22)38-3)32-14-6-7-21-17-23-24(34-20-12-15-35(2)16-13-20)8-5-9-26(23)36(21)19-28(29,30)31;1-2/h5,8-11,17-18,20,32-34H,4,12-16,19H2,1-3H3;1-2H3
• InChIKey: UYIUGRSKSXHFIG-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 70.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.74
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;N-ethyl-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfinamide?

The IUPAC name of ethane;N-ethyl-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfinamide (CID 177247172) is ethane;N-ethyl-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfinamide.

What is the SMILES notation for ethane;N-ethyl-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfinamide?

The canonical SMILES for ethane;N-ethyl-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfinamide is CC.CCNS(=O)c1ccc(NCC#Cc2cc3c(NC4CCN(C)CC4)cccc3n2CC(F)(F)F)c(OC)c1.

What is the InChIKey of ethane;N-ethyl-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfinamide?

The InChIKey is UYIUGRSKSXHFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O2S.C2H6/c1-4-33-39(37)22-10-11-25(27(18-22)38-3)32-14-6-7-21-17-23-24(34-20-12-15-35(2)16-13-20)8-5-9-26(23)36(21)19-28(29,30)31;1-2/h5,8-11,17-18,20,32-34H,4,12-16,19H2,1-3H3;1-2H3.

What are the key properties of ethane;N-ethyl-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfinamide?

ethane;N-ethyl-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfinamide has a molecular weight of 591.74 g/mol, XLogP of 5.84, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;N-ethyl-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzenesulfinamide is sourced from PubChem (CID 177247172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).